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Search results for python force field

12 search results found

NequIP is a code for building E(3)-equivariant interatomic potentials

Torchani ⭐ 411

Accurate Neural Network Potential on PyTorch

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Moltemplate ⭐ 186

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Ase_ani ⭐ 126

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

Tool to build force field input files for molecular simulation

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

Openff Interchange ⭐ 57

A project (and object) for storing, manipulating, and converting molecular mechanics data.

UF3: a python library for generating ultra-fast interatomic potentials

Openff Evaluator ⭐ 47

A physical property evaluation toolkit from the Open Forcefield Consortium.

Openff Fragmenter ⭐ 42

Fragment molecules for quantum mechanics torsion scans

Build neural networks for machine learning force fields with JAX

Pystokes ⭐ 39

PyStokes: phoresis and Stokesian hydrodynamics in Python

Differentiable molecular simulation of proteins with a coarse-grained potential

Quantum to Molecular Mechanics (Q2MM)

A Package for Parametrization of Molecular Mechanics Force Fields

Open3spn2 ⭐ 16

An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM

Brownian Dynamics In A Time Varying Force Field ⭐ 12

A python code to calculate the Brownian motion of colloidal particles in a time varying force field.

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

Polarisable force field for ionic liquids

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

Forcefield_template ⭐ 5

A template repo for disseminating force fields with foyer

Python-based library for easy force-field fitting

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