force-field topic

List force-field repositories

TensorMol

270
Stars
74
Forks
Watchers

Tensorflow + Molecules = TensorMol

verified publisher icon jparkhill

ASE_ANI

217
Stars
56
Forks
Watchers

ANI-1 neural net potential with python interface (ASE)

verified publisher icon isayev

torchani

434
Stars
121
Forks
Watchers

Accurate Neural Network Potential on PyTorch

verified publisher icon aiqm

xtb

535
Stars
136
Forks
Watchers

Semiempirical Extended Tight-Binding Program Package

verified publisher icon grimme-lab

foyer

114
Stars
75
Forks
Watchers

A package for atom-typing as well as applying and disseminating forcefields

verified publisher icon mosdef-hub

fftool

127
Stars
57
Forks
Watchers

Tool to build force field input files for molecular simulation

verified publisher icon paduagroup

ball

72
Stars
31
Forks
Watchers

The Biochemical Algorithms Library

verified publisher icon BALL-Project

cgdms

52
Stars
4
Forks
Watchers

Differentiable molecular simulation of proteins with a coarse-grained potential

verified publisher icon psipred

clandp

54
Stars
33
Forks
Watchers

Force field for ionic liquids

verified publisher icon paduagroup

snap

35
Stars
18
Forks
Watchers

Repository for spectral neighbor analysis potential (SNAP) model development.

verified publisher icon materialsvirtuallab