| science/chemps2 | FreeBSD | 1.8.12_7 | science/chemps2 1.8.12_7: Spin-adapted implementation of DMRG for ab initio quantum chemistry. FreeBSD port maintained by [email protected]. |
| science/chemtool | FreeBSD | 1.6.14_5 | science/chemtool 1.6.14_5: Draw organic molecules easily and store them. FreeBSD port maintained by [email protected]. |
| science/chimes-calculator | FreeBSD | 1.0.2_1 | science/chimes-calculator 1.0.2_1: Chebyshev Interaction Model for Efficient Simulation. FreeBSD port maintained by [email protected]. |
| science/chrono | FreeBSD | 9.0.1_6 | science/chrono 9.0.1_6: C++ library for multi-physics simulation. FreeBSD port maintained by [email protected]. |
| science/cif-tools | FreeBSD | 2.0.0_1 | science/cif-tools 2.0.0_1: Suite of programs to manipulate and examine mmCIF files. FreeBSD port maintained by [email protected]. |
| science/clipper | FreeBSD | 2.1.20180802_5 | science/clipper 2.1.20180802_5: Libraries for the organisation of crystallographic data. FreeBSD port maintained by [email protected]. |
| science/conduit | FreeBSD | 0.9.9_1 | science/conduit 0.9.9_1: Simplified data exchange for HPC simulations. FreeBSD port maintained by [email protected]. |
| science/coordgenlibs | FreeBSD | 3.0.2 | science/coordgenlibs 3.0.2: Schrodinger-developed 2D coordinate generation. FreeBSD port maintained by [email protected]. |
| science/cp2k | FreeBSD | 2026.2 | science/cp2k 2026.2: Quantum chemistry and solid state physics software package. FreeBSD port maintained by [email protected]. |
| science/cp2k-data | FreeBSD | 2026.2 | science/cp2k-data 2026.2: Data for cp2k quantum chemistry package. FreeBSD port maintained by [email protected]. |
| science/dakota | FreeBSD | 6.23.0_4 | science/dakota 6.23.0_4: Interface between analysis codes & iterative systems analysis methods. FreeBSD port maintained by [email protected]. |
| science/dalton | FreeBSD | 2020.0_7 | science/dalton 2020.0_7: Powerful molecular electronic structure program for quantum chemistry. FreeBSD port maintained by [email protected]. |
| science/dd_package | FreeBSD | 2.2.0 | science/dd_package 2.2.0: MQT decision diagram package tailored to quantum computing. FreeBSD port maintained by [email protected]. |
| science/dftbplus | FreeBSD | 25.1 | science/dftbplus 25.1: DFTB+: Package for performing fast atomistic simulations. FreeBSD port maintained by [email protected]. |
| science/dftd3 | FreeBSD | 3.2.0.3_1 | science/dftd3 3.2.0.3_1: S. Grimme's dispersion correction for DFT, Hartree-Fock methods. FreeBSD port maintained by [email protected]. |
| science/dftd4 | FreeBSD | 4.3.0 | science/dftd4 4.3.0: Atomic-charge dependent london dispersion correction computation. FreeBSD port maintained by [email protected]. |
| science/dimod | FreeBSD | 0.12.23 | science/dimod 0.12.23: DWave: Shared API for QUBO/Ising samplers. FreeBSD port maintained by [email protected]. |
| science/dirac | FreeBSD | 26.1_1 | science/dirac 26.1_1: Program for atomic & molecular relativistic all-electron calculations. FreeBSD port maintained by [email protected]. |
| science/dkh | FreeBSD | 1.2_6 | science/dkh 1.2_6: Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction. FreeBSD port maintained by [email protected]. |
| science/drawxtl | FreeBSD | 5.5_1 | science/drawxtl 5.5_1: Crystal structure visualization tool. FreeBSD port maintained by [email protected]. |
| science/dssp | FreeBSD | 4.5.8_1 | science/dssp 4.5.8_1: Application to assign secondary structure to proteins. FreeBSD port maintained by [email protected]. |
| science/dwave-preprocessing | FreeBSD | 0.6.11 | science/dwave-preprocessing 0.6.11: DWave: Preprocessing tools to aid in solving binary quadratic models. FreeBSD port maintained by [email protected]. |
| science/dynare | FreeBSD | 7.0_1 | science/dynare 7.0_1: Software platform for handling a wide class of economic models. FreeBSD port maintained by [email protected]. |
| science/elk | FreeBSD | 11.2.3 | science/elk 11.2.3: All-electron full-potential linearised augmented-planewave code. FreeBSD port maintained by [email protected]. |
| science/erd | FreeBSD | 3.0.6_6 | science/erd 3.0.6_6: AcesIII electron repulsion integrals. FreeBSD port maintained by [email protected]. |
| science/ergo | FreeBSD | 3.8.2_2 | science/ergo 3.8.2_2: Quantum chemistry program for large-scale atomic calculations. FreeBSD port maintained by [email protected]. |
| science/erkale | FreeBSD | g20260930 | science/erkale g20260930: Quantum chemistry program to solve the electronic structure of atoms. FreeBSD port maintained by [email protected]. |
| science/erkale-pseudopotentials | FreeBSD | g20220405 | science/erkale-pseudopotentials g20220405: Pseudopotentials for Erkale, the quantum chemistry program. FreeBSD port maintained by [email protected]. |
| science/fastjet | FreeBSD | 3.5.1 | science/fastjet 3.5.1: Package for jet finding in pp and e+e- collisions. FreeBSD port maintained by [email protected]. |
| science/feff10 | FreeBSD | 10.0.0.16_1 | science/feff10 10.0.0.16_1: Ab initio scattering calculations of X-ray absorption fine structure. FreeBSD port maintained by [email protected]. |
| science/fleur | FreeBSD | 8.1 | science/fleur 8.1: FLAPW code for atomic computations in quantum chemistry and physics. FreeBSD port maintained by [email protected]. |
| science/gabedit | FreeBSD | 2.5.1.300720_2 | science/gabedit 2.5.1.300720_2: Graphical user interface for several chemistry software packages. FreeBSD port maintained by [email protected]. |
| science/gamess-us | FreeBSD | 20181013_8 | science/gamess-us 20181013_8: General Atomic and Molecular Electronic Structure System (US). FreeBSD port maintained by [email protected]. |
| science/gbtolib | FreeBSD | 3.0.3_6 | science/gbtolib 3.0.3_6: High-performance library for evaluation of molecular integrals. FreeBSD port maintained by [email protected]. |
| science/gcp | FreeBSD | 2.3.2 | science/gcp 2.3.2: Geometrical Counter-Poise Correction. FreeBSD port maintained by [email protected]. |
| science/gdma | FreeBSD | 2.2.6_6 | science/gdma 2.2.6_6: Anthony Stone's Gaussian Distributed Multipole Analysis. FreeBSD port maintained by [email protected]. |
| science/gemmi | FreeBSD | 0.7.5_1 | science/gemmi 0.7.5_1: Macromolecular crystallography library and utilities. FreeBSD port maintained by [email protected]. |
| science/ghemical | FreeBSD | 3.0.0_29 | science/ghemical 3.0.0_29: Computational chemistry software package. FreeBSD port maintained by [email protected]. |
| science/gpaw-setups | FreeBSD | 0.9.20000 | science/gpaw-setups 0.9.20000: Setups (data files) for py-gpaw, the DFT quantum chemistry software. FreeBSD port maintained by [email protected]. |
| science/gromacs | FreeBSD | 2026.4 | science/gromacs 2026.4: Compute molecular dynamics. FreeBSD port maintained by [email protected]. |
| science/h5z-zfp | FreeBSD | 1.1.1 | science/h5z-zfp 1.1.1: Registered ZFP compression plugin for HDF5. FreeBSD port maintained by [email protected]. |
| science/healpix | FreeBSD | 3.83 | science/healpix 3.83: Software for pixelization, visualization, etc of data on the sphere. FreeBSD port maintained by [email protected]. |
| science/helfem | FreeBSD | g20251026_2 | science/helfem g20251026_2: Finite element methods for electronic structure calculations. FreeBSD port maintained by [email protected]. |
| science/hepmc3 | FreeBSD | 3.3.1 | science/hepmc3 3.3.1: Event record for High Energy Physics Monte Carlo generators/simulation. FreeBSD port maintained by [email protected]. |
| science/highfive | FreeBSD | 3.3.0 | science/highfive 3.3.0: Header-only C++ HDF5 interface. FreeBSD port maintained by [email protected]. |
| science/hypre | FreeBSD | 3.2.0 | science/hypre 3.2.0: Scalable Linear Solvers and Multigrid Methods. FreeBSD port maintained by [email protected]. |
| science/jdftx | FreeBSD | 1.7.0_10 | science/jdftx 1.7.0_10: Software for joint density functional theory in chemistry. FreeBSD port maintained by [email protected]. |
| science/jmol | FreeBSD | 16.1.25_3 | science/jmol 16.1.25_3: Java 3D viewer for chemical structures. FreeBSD port maintained by [email protected]. |
| science/kim-api | FreeBSD | 2.4.2 | science/kim-api 2.4.2: Framework for reliable, reproducible, portable molecular simulations. FreeBSD port maintained by [email protected]. |
| science/kplib | FreeBSD | 1.1.1 | science/kplib 1.1.1: Library for finding optimal Generalized Monkhorst-Pack k-points grid. FreeBSD port maintained by [email protected]. |
| science/lammps | FreeBSD | 20260930_1 | science/lammps 20260930_1: Classical molecular dynamics code with a focus on materials modeling. FreeBSD port maintained by [email protected]. |
| science/latte | FreeBSD | 1.2.2_8 | science/latte 1.2.2_8: Quantum chemistry: Density functional tight binding molecular dynamics. FreeBSD port maintained by [email protected]. |
| science/libccp4 | FreeBSD | 8.0.0 | science/libccp4 8.0.0: Protein X-ray crystallography toolkit. FreeBSD port maintained by [email protected]. |
| science/libcifpp | FreeBSD | 10.0.4_1 | science/libcifpp 10.0.4_1: Library to manipulate mmCIF and PDB files. FreeBSD port maintained by [email protected]. |
| science/libcint | FreeBSD | 6.1.3_2 | science/libcint 6.1.3_2: General GTO integrals for quantum chemistry. FreeBSD port maintained by [email protected]. |
| science/libecpint | FreeBSD | 1.0.7 | science/libecpint 1.0.7: Library for the evaluation of integrals over effective core potentials. FreeBSD port maintained by [email protected]. |
| science/libefp | FreeBSD | 1.8.0 | science/libefp 1.8.0: Effective fragment potential method in quantum chemistry. FreeBSD port maintained by [email protected]. |
| science/libgetar | FreeBSD | 1.1.7 | science/libgetar 1.1.7: Library to read and write GEneric Trajectory ARchives. FreeBSD port maintained by [email protected]. |
| science/libghemical | FreeBSD | 3.0.0_22 | science/libghemical 3.0.0_22: Support libraries of science/ghemical port. FreeBSD port maintained by [email protected]. |
| science/libgridxc | FreeBSD | 2.0.3 | science/libgridxc 2.0.3: Library to compute the exchange and correlation energy and potentials. FreeBSD port maintained by [email protected]. |
| science/libint | FreeBSD | 1.2.1.15 | science/libint 1.2.1.15: Evaluate the integrals in modern atomic and molecular theory. FreeBSD port maintained by [email protected]. |
| science/libint2 | FreeBSD | 2.12.0_1 | science/libint2 2.12.0_1: Evaluate the integrals in modern atomic and molecular theory. FreeBSD port maintained by [email protected]. |
| science/libint2-psi4 | FreeBSD | 0.1.2.8.1_2 | science/libint2-psi4 0.1.2.8.1_2: Evaluate the integrals in modern atomic and molecular theory (psi4). FreeBSD port maintained by [email protected]. |
| science/libmbd | FreeBSD | 0.15.0 | science/libmbd 0.15.0: Many-body dispersion library. FreeBSD port maintained by [email protected]. |
| science/libmsym | FreeBSD | 0.2.3 | science/libmsym 0.2.3: Molecular point group symmetry library. FreeBSD port maintained by [email protected]. |
| science/libnegf | FreeBSD | 1.1.3_6 | science/libnegf 1.1.3_6: Non Equilibrium Green's Functions library. FreeBSD port maintained by [email protected]. |
| science/libpsml | FreeBSD | 2.1.0 | science/libpsml 2.1.0: Library to handle pseudopotentials in PSML format. FreeBSD port maintained by [email protected]. |
| science/libssm | FreeBSD | 1.4.0_4 | science/libssm 1.4.0_4: C++ toolkit for superposition of macromolecules. FreeBSD port maintained by [email protected]. |
| science/libvdwxc | FreeBSD | 0.5.0 | science/libvdwxc 0.5.0: Van der Waals density functional (DFT) library. FreeBSD port maintained by [email protected]. |
| science/libwignernj | FreeBSD | 0.8.0 | science/libwignernj 0.8.0: Library for exact evaluation of Wigner/Clebsch-Gordan coefficients. FreeBSD port maintained by [email protected]. |
| science/libxc | FreeBSD | 7.1.2 | science/libxc 7.1.2: Library of exchange-correlation functionals for DFT. FreeBSD port maintained by [email protected]. |
| science/liggghts | FreeBSD | 3.8.0.58_10 | science/liggghts 3.8.0.58_10: Discrete element method particle simulation software. FreeBSD port maintained by [email protected]. |
| science/luscus | FreeBSD | 0.8.6_5 | science/luscus 0.8.6_5: Molecular editor and viewer. FreeBSD port maintained by [email protected]. |
| science/m-aneos | FreeBSD | 1.0.1_1 | science/m-aneos 1.0.1_1: M-ANEOS: program for construction of thermodynamic equations of state. FreeBSD port maintained by [email protected]. |
| science/madness | FreeBSD | 2026.09.05 | science/madness 2026.09.05: Multiresolution adaptive numeric environment for scientific simulation. FreeBSD port maintained by [email protected]. |
| science/maeparser | FreeBSD | 1.3.3_3 | science/maeparser 1.3.3_3: Parser for Schrodinger Maestro files. FreeBSD port maintained by [email protected]. |
| science/mbdyn | FreeBSD | 1.7.3_20 | science/mbdyn 1.7.3_20: MultiBody Dynamics analysis system. FreeBSD port maintained by [email protected]. |
| science/mcpl | FreeBSD | 2.2.8 | science/mcpl 2.2.8: Monte Carlo Particle Lists library. FreeBSD port maintained by [email protected]. |
| science/mctc-lib | FreeBSD | 0.6.1 | science/mctc-lib 0.6.1: Computation tool chain library to work with molecular structure data. FreeBSD port maintained by [email protected]. |
| science/mdynamix | FreeBSD | 5.3.0_1 | science/mdynamix 5.3.0_1: General purpose molecular dynamics code. FreeBSD port maintained by [email protected]. |
| science/meep | FreeBSD | 1.33.0_2 | science/meep 1.33.0_2: Finite-difference time-domain software for electromagnetic simulations. FreeBSD port maintained by [email protected]. |
| science/metaphysicl | FreeBSD | 1.3.3_1 | science/metaphysicl 1.3.3_1: Metaprogramming, operator-overloaded classes for numerical simulations. FreeBSD port maintained by [email protected]. |
| science/mmdb2 | FreeBSD | 2.0.22 | science/mmdb2 2.0.22: C++ toolkit for working with macromolecular coordinate files. FreeBSD port maintained by [email protected]. |
| science/mmtf-cpp | FreeBSD | 1.1.0_1 | science/mmtf-cpp 1.1.0_1: C++ MMTF format API, decoder and encoder, for molecular structures. FreeBSD port maintained by [email protected]. |
| science/molgif | FreeBSD | g20180108_47 | science/molgif g20180108_47: Tool to create GIF animations of molecules. FreeBSD port maintained by [email protected]. |
| science/molscript | FreeBSD | 2.1.2_4 | science/molscript 2.1.2_4: Display 3D molecules in schematic and detailed representations. FreeBSD port maintained by [email protected]. |
| science/molsketch | FreeBSD | 0.8.4 | science/molsketch 0.8.4: 2D molecule editor. FreeBSD port maintained by [email protected]. |
| science/moltui | FreeBSD | 0.6.0 | science/moltui 0.6.0: Terminal-based 3D molecular viewer. FreeBSD port maintained by [email protected]. |
| science/mopac | FreeBSD | 23.2.5_2,1 | science/mopac 23.2.5_2,1: Semi-empirical (MNDO, etc.) molecular orbital calculation. FreeBSD port maintained by [email protected]. |
| science/mp2d | FreeBSD | g20250131 | science/mp2d g20250131: Program for calculating the MP2D dispersion energy. FreeBSD port maintained by [email protected]. |
| science/mpqc | FreeBSD | 2.3.1_54 | science/mpqc 2.3.1_54: Massively Parallel Quantum Chemistry Program. FreeBSD port maintained by [email protected]. |
| science/mrchem | FreeBSD | 1.1.4_1 | science/mrchem 1.1.4_1: MultiResolution Chemistry. FreeBSD port maintained by [email protected]. |
| science/mrcpp | FreeBSD | 1.5.0_2 | science/mrcpp 1.5.0_2: MultiResolution Computation Program Package. FreeBSD port maintained by [email protected]. |
| science/msms | FreeBSD | 2.6.1_1 | science/msms 2.6.1_1: Program to efficiently compute molecular surfaces. FreeBSD port maintained by [email protected]. |
| science/mstore | FreeBSD | 0.4.0 | science/mstore 0.4.0: Molecular structure store for testing. FreeBSD port maintained by [email protected]. |
| science/multicharge | FreeBSD | 0.5.0_1 | science/multicharge 0.5.0_1: Electronegativity equilibration model for atomic partial charges. FreeBSD port maintained by [email protected]. |
| science/multiwfn | FreeBSD | 3.8_6 | science/multiwfn 3.8_6: Multifunctional wavefunction analysis for quantum chemistry. FreeBSD port maintained by [email protected]. |
| science/mutationpp | FreeBSD | 1.0.6.d2 | science/mutationpp 1.0.6.d2: MUlticomponent Thermodynamic And Transport library for IONized gases. FreeBSD port maintained by [email protected]. |
| science/namd | FreeBSD | 2.12_4 | science/namd 2.12_4: Computer software for molecular dynamics simulation. FreeBSD port maintained by [email protected]. |
| science/ncrystal | FreeBSD | 4.4.6 | science/ncrystal 4.4.6: Library for thermal neutron transport in crystals and other materials. FreeBSD port maintained by [email protected]. |
BSD Ports