Atomistic Simulations Python Packages

nequip

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

nequip-allegro

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

jarvis-tools

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

chgnet

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

metatrain

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

polyply

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

asedftk

DFTK-based calculator for ASE

dynsight

Simplifies analysis of simulation and experimental trajectories.

atomistic

Build atomistic structures such as grain boundaries with Python

castep-parse

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

pycrystal

Utilities for ab initio modeling suite CRYSTAL

muse-xtal

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

pypfc

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

aiida-crystal-dft

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

moladspy

Manipulation of molecules adsorbed on a substrate.