Search 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

muse-xtal

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

asedftk

DFTK-based calculator for ASE

dynsight

A framework for the analysis of the dynamics of particle trajectories

atomistic

Build atomistic structures such as grain boundaries with Python

pycrystal

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

castep-parse

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

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.