Projects in Awesome Lists tagged with atomistic-simulations

https://github.com/mir-group/nequip

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

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 12 Jan 2026

https://github.com/grimme-lab/xtb

Semiempirical Extended Tight-Binding Program Package

atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding

Last synced: 17 Feb 2026

https://github.com/mir-group/allegro

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

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 21 Jul 2025

https://github.com/usnistgov/jarvis

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/watch?v=2-XHeC8gbeY

ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp

Last synced: 14 May 2025

https://github.com/dftbplus/dftbplus

DFTB+ general package for performing fast atomistic simulations

atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding

Last synced: 22 Feb 2026

https://github.com/CederGroupHub/chgnet

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

atomistic-simulations charge-distribution charge-transport computational-materials-science force-fields graph-neural-networks machine-learning

Last synced: 04 May 2025

https://github.com/crest-lab/crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

atomistic-simulations computational-chemistry conformational-analysis metadynamics tight-binding

Last synced: 18 Feb 2026

https://github.com/pierrehirel/atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp

Last synced: 16 May 2025

https://github.com/lumol-org/lumol

Universal extensible molecular simulation engine

atomistic-simulations computational-chemistry molecular-dynamics molecular-simulation monte-carlo

Last synced: 08 May 2025

https://github.com/marrink-lab/polyply_1.0

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

atomistic-simulations carbohydrates coarse-graining dna hacktoberfest macromolecules martini md polymers

Last synced: 12 Apr 2025

https://github.com/autoatml/autoplex

Code for automated fitting of machine learned interatomic potentials.

atomistic-machine-learning atomistic-modelling atomistic-simulations high-throughput-computing machine-learned-interatomic-potentials ml-potentials mlips

Last synced: 05 Apr 2025

https://github.com/jan-janssen/langsim

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

atomistic-simulations computational-materials-science langchain large-language-models

Last synced: 03 Aug 2025

https://github.com/basf/autoadsorbate

Chemical intuition for surface science in a package.

atomistic-modelling atomistic-simulations conformer-generation dataset-generation smiles-strings surface-detection

Last synced: 03 Apr 2026

https://github.com/andeplane/atomify

Real time molecular dynamics in the browser using LAMMPS

atomistic-simulations lammps molecular-dynamics molecular-dynamics-simulation molecular-simulation visualization webassembly webgl

Last synced: 18 Apr 2025

https://github.com/metatensor/metatrain

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

atomistic-simulations machine-learning molecular-dynamics torch

Last synced: 12 Jan 2026

https://github.com/deepmodeling/dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

atomistic-simulations free-energy molecular-dynamics thermodynamic-integration workflow

Last synced: 16 Oct 2025

https://github.com/lab-cosmo/atomistic-cookbook

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

atomistic-simulations machine-learning modeling molecular-dynamics simulation

Last synced: 03 May 2025

https://github.com/ltalirz/atomistic-software

Tracking citations of atomistic simulation engines

atomistic-simulation-engine atomistic-simulations density-functional-theory electronic-structure force-fields molecular-dynamics quantum-chemistry quantum-monte-carlo tight-binding

Last synced: 13 Apr 2025

https://github.com/ltalirz/asetk

Toolkit using the Atomistic Simulation Environment (ASE)

atomistic-simulations cp2k cube

Last synced: 06 May 2025

https://github.com/tilde-lab/pycrystal

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

abinitio abinitio-simulations atomistic-simulations computational-chemistry computational-materials crystal crystal-ab-initio crystal-structure crystallography emsl first-principles gaussian gaussian-lcao materials-science

Last synced: 21 Mar 2025

https://github.com/atomgptlab/jarvis

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

ai atomistic-simulations dft md

Last synced: 02 Apr 2026

https://github.com/chiang-yuan/muse

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

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics