atomistic-simulations

There are 62 repositories under atomistic-simulations topic.

  • lmmentel/awesome-python-chemistry

    A curated list of Python packages related to chemistry

    1.3k5511225
  • nequip

    mir-group/nequip

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

    Language:Python78521107172
  • xtb

    grimme-lab/xtb

    Semiempirical Extended Tight-Binding Program Package

    Language:Fortran70032559173

  • tilde-lab/awesome-materials-informatics

    Curated list of known efforts in materials informatics, i.e. in modern materials science

    462189100

  • mir-group/allegro

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

    Language:Python430214868

  • dftbplus/dftbplus

    DFTB+ general package for performing fast atomistic simulations

    Language:Fortran38620328171

  • usnistgov/jarvis

    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

    Language:Python3522593130
  • chgnet

    CederGroupHub/chgnet

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

    Language:Python32877386

  • crest-lab/crest

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

    Language:Fortran2691028950

  • pierrehirel/atomsk

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

    Language:Fortran231185874

  • lumol-org/lumol

    Universal extensible molecular simulation engine

    Language:Rust202129419
  • polyply_1.0

    marrink-lab/polyply_1.0

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

    Language:Python166520628

  • autoatml/autoplex

    Code for automated fitting of machine learned interatomic potentials.

    Language:Python121411418

  • jan-janssen/LangSim

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

    Language:Jupyter Notebook6852414
  • atomify

    andeplane/atomify

    Real time molecular dynamics in the browser using LAMMPS

    Language:C++6235310

  • funkymunkycool/Cube-Toolz

    Python tool to manipulate Gaussian cube files

    Language:Python462716

  • MaginnGroup/Cassandra

    Cassandra is a Monte Carlo package to conduct atomistic simulations.

    Language:Fortran4667220

  • metatensor/metatrain

    Training and evaluating machine learning models for atomistic systems.

    Language:Python431521312

  • enze-chen/grip

    Grand canonical optimization of grain boundary phases.

    Language:Python27101

  • flame-code/FLAME

    FLAME: a library for atomistic modeling environments

    Language:Fortran26605

  • deepmodeling/dpti

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    Language:Python2561020

  • ltalirz/atomistic-software

    Tracking citations of atomistic simulation engines

    Language:JavaScript2437413

  • ryokbys/nap

    Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)

    Language:Fortran22144

  • ltalirz/asetk

    Toolkit using the Atomistic Simulation Environment (ASE)

    Language:Python206110

  • lab-cosmo/atomistic-cookbook

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

    Language:Python1816142

  • MorrowChem/RingsStatisticsMatter.jl

    Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

    Language:Julia16112

  • sedaoturak/Quantum_Espresso_Colab

    This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

    Language:Jupyter Notebook13213

  • tilde-lab/pycrystal

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

    Language:Python121112
  • KIMERA

    hegoimanzano/KIMERA

    KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution

    Language:C++10303

  • MulSKIPS/MulSKIPS

    A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.

    Language:Fortran8116

  • aplowman/castep-parse

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

    Language:Python7134

  • stefanbringuier/HowToSOVITO

    A series of recipes and tutorials on how to use python scripting with OVITO

    Language:Jupyter Notebook6100

  • Binxu-Stack/Voronoi-vector

    LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.

    Language:C++5100

  • SINGROUP/lammpser

    Bottom-up topology maker for LAMMPS

    Language:Python530

  • VectorInstitute/AtomGen

    Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations

    Language:Python5100

  • chiang-yuan/muse

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

    Language:Python4120