Atomistic Simulations Python Packages

chgnet

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

34K 413 101

metatrain

Train, fine-tune, and manipulate machine learning models for atomistic systems

22K 80 41

jarvis-tools

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

21K 16 0

nequip

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

8K 969 216

polyply

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

3K 201 37

nequip-allegro

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

2K 503 76

pycrystal

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

627 11 1

atomistic-cookbook-utils

A collection of simulation recipes for the atomic-scale modeling of materials and molecules

578 56 13

dynsight

A framework for the analysis of the dynamics of particle trajectories

429 11 11

asedftk

ASE-compatible calculator for DFTK

348 2 0

flashcart

Fast Cartesian tensor operations and equivariant interatomic potentials for atomistic simulations

333 7 0

castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

287 7 4

atomistic

Build atomistic structures such as grain boundaries with Python

228 4 1

moladspy

Manipulation of molecules adsorbed on a substrate.

204 2 1

pypfc

pyPFC: An Open-Source Python Package for Phase Field Crystal Simulations

144 17 1

muse-xtal

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

124 11 0

aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

100 3 5

simpyson

A python interface for SIMPSON

54 5 4

pyjarvis

About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary

1 401 143

jarvis-nist

1 401 143