{"added":null,"apiVersion":1,"behindSince":null,"buildDepends":[],"categories":["science"],"comment":"Chebyshev Interaction Model for Efficient Simulation","compare":null,"dependentCount":null,"description":"The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is\na machine-learned interatomic potential that can target chemical\nreactivity. ChIMES models are able to approach quantum-accuracy\nthrough a systematically improvable explicitly many-bodied basis\ncomprised of linear combinations of Chebyshev polynomials. ChIMES has\nsuccessfully been applied to a number of condensed phase systems,\nincluding water under ambient and extreme conditions, molten carbon,\nand liquid carbon monoxide under planetary interior conditions. ChIMES\ncan also be used as a many-body repulsive energy for the density\nfunctional based tight binding (DFTB) method.\n\nThe ChIMES calculator comprises a flexible tool set for evaluating\nChIMES interactions (e.g. in simulations, single point calculations,\netc). Users have the option of directly embedding the ChIMES\ncalculator within their codes, or evaluating interactions through the\nbeginner-friendly serial interface, each of which have Python, C++, C,\nand FORTRAN API's.","flavors":[],"html":"https://daemonports.org/dragonfly/science/chimes-calculator/","kind":"port","lastUpdate":null,"license":["GPLv3"],"maintainer":"yuri@FreeBSD.org","name":"chimes-calculator","newest":true,"newestVersion":"1.0.2","noVulnData":false,"origin":"science/chimes-calculator","otherSystems":[{"maintainer":"yuri@FreeBSD.org","newest":true,"origin":"science/chimes-calculator","path":"/science/chimes-calculator/","system":"FreeBSD","version":"1.0.2_1"},{"maintainer":"yuri@FreeBSD.org","newest":true,"noVulnData":true,"origin":"science/chimes-calculator","path":"","system":"HardenedBSD","version":"1.0.2_1"},{"maintainer":"yuri@FreeBSD.org","newest":true,"noVulnData":true,"origin":"science/chimes-calculator","path":"","system":"GhostBSD","version":"1.0.2_1"}],"packages":null,"pkgName":"chimes-calculator-1.0.2_1","related":null,"repository":"DPorts","requiredBy":[],"requiredByCount":0,"runDepends":["lang/gcc11"],"status":null,"system":"dragonfly","systemLabel":"DragonFly","version":"1.0.2_1","versions":null,"vulnerabilities":null,"www":"https://github.com/rk-lindsey/chimes_calculator"}