atomistic-simulations
There are 55 repositories under atomistic-simulations topic.
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
usnistgov/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
lumol-org/lumol
Universal extensible molecular simulation engine
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
marrink-lab/polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
andeplane/atomify
Real time molecular dynamics in the browser using LAMMPS
funkymunkycool/Cube-Toolz
Python tool to manipulate Gaussian cube files
MaginnGroup/Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
flame-code/FLAME
FLAME: a library for atomistic modeling environments
ryokbys/nap
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
ltalirz/asetk
Toolkit using the Atomistic Simulation Environment (ASE)
ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
MorrowChem/RingsStatisticsMatter.jl
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
aplowman/castep-parse
Input file writers and output file readers for the density functional theory code CASTEP.
hegoimanzano/KIMERA
KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
sedaoturak/Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Binxu-Stack/Voronoi-vector
LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
SINGROUP/lammpser
Bottom-up topology maker for LAMMPS
stefanbringuier/HowToSOVITO
A series of recipes and tutorials on how to use python scripting with OVITO
aplowman/atomistic
Build atomistic structures such as grain boundaries with Python
aplowman/atomistic-simulation
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
arh89/spring
Spring
chiang-yuan/muse
A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
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.
tilde-lab/aiida-crystal-dft
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
CCCofficial/ML_spike_protein
codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"
rgaveiga/moladspy
Manipulation of molecules adsorbed on a substrate.