atomistic-simulations

There are 5 repositories under atomistic-simulations topic.

lmmentel / awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
1068
nequip
mir-group / nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
machine-learning atomistic-simulations molecular-dynamics computational-chemistry deep-learning interatomic-potentials force-fields pytorch drug-discovery materials-science
Language:Python 568
xtb
grimme-lab / xtb
Semiempirical Extended Tight-Binding Program Package
atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding
Language:Fortran 559
tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
351
dftbplus / dftbplus
DFTB+ general package for performing fast atomistic simulations
atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding
Language:Fortran 318
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
Language:Python 301
usnistgov / jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi ai quantum-computing
Language:Python 285
chgnet
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
Language:Python 215
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
Language:Fortran 192
crest-lab / crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
computational-chemistry tight-binding conformational-analysis atomistic-simulations metadynamics
Language:Fortran 190
lumol-org / lumol
Universal extensible molecular simulation engine
molecular-dynamics monte-carlo molecular-simulation computational-chemistry atomistic-simulations
Language:Rust 184
polyply_1.0
marrink-lab / polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
macromolecules martini polymers md coarse-graining dna carbohydrates atomistic-simulations hacktoberfest
Language:Python 118
atomify
andeplane / atomify
Real time molecular dynamics in the browser using LAMMPS
atomistic-simulations lammps molecular-dynamics molecular-dynamics-simulation molecular-simulation visualization webassembly webgl
Language:JavaScript 43
funkymunkycool / Cube-Toolz
Python tool to manipulate Gaussian cube files
cube cube-files python atomistic-simulations dft cp2k gaussian electronic-structure density-functional-theory
Language:Python 39
MaginnGroup / Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
monte-carlo-simulation molecular-simulation atomistic-simulations
Language:Fortran 38
flame-code / FLAME
FLAME: a library for atomistic modeling environments
atomistic-simulations machine-learning neural-networks interatomic-potentials global-optimization
Language:Fortran 25
ryokbys / nap
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
molecular-dynamics neural-network atomistic-simulations
Language:Fortran 21
deepmodeling / dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
atomistic-simulations free-energy molecular-dynamics workflow thermodynamic-integration
Language:Python 19
ltalirz / asetk
Toolkit using the Atomistic Simulation Environment (ASE)
cp2k atomistic-simulations cube
Language:Python 18
ltalirz / atomistic-software
Tracking citations of atomistic simulation engines
atomistic-simulations quantum-chemistry density-functional-theory force-fields tight-binding electronic-structure molecular-dynamics quantum-monte-carlo atomistic-simulation-engine
Language:JavaScript 16
MorrowChem / RingsStatisticsMatter.jl
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
amorphous-materials atomic-simulation atomic-simulation-environment atomistic-modelling atomistic-simulations chemistry computational-chemistry computational-physics materials-science
Language:Julia 12
tilde-lab / pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
abinitio abinitio-simulations crystal-structure crystal first-principles materials-science crystallography crystal-ab-initio gaussian gaussian-lcao emsl computational-chemistry computational-materials atomistic-simulations
Language:Python 11
sedaoturak / Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
atomistic-modelling atomistic-simulations colab-notebook electronic-structure google-colab google-colab-notebook google-colaboratory materials-informatics materials-modelling materials-science quantum-chemistry quantum-espresso quantum-mechanincs
Language:Jupyter Notebook 8
aplowman / castep-parse
Input file writers and output file readers for the density functional theory code CASTEP.
density-functional-theory castep atomistic-simulations materials-science
Language:Python 7
KIMERA
hegoimanzano / KIMERA
KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
kimera mineral-dissolution kinetic-monte-carlo atomistic-simulations atomistic-modelling
Language:C++ 7
Binxu-Stack / Voronoi-vector
LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
atomistic-simulations
Language:C++ 5
SINGROUP / lammpser
Bottom-up topology maker for LAMMPS
lammps atomistic-simulations
Language:Python 5
stefanbringuier / HowToSOVITO
A series of recipes and tutorials on how to use python scripting with OVITO
atomistic-simulations ovito
Language:Jupyter Notebook 5
aplowman / atomistic
Build atomistic structures such as grain boundaries with Python
atomistic-simulations materials-science
Language:Python 3
aplowman / atomistic-simulation
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
atomistic-models atomistic-simulations materials-science
Language:Python 3
arh89 / spring
Spring
molecular-dynamics atomistic-simulations path-integral centroid langevin-dynamics physics fortran
Language:Fortran 3
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
atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics
Language:Python 3
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.
kinetic-monte-carlo atomistic-simulations laser manufacturing-processes materials-science multiscale-modeling semiconductors sige-alloys silicon silicon-carbide chemical-vapour-deposition laser-annealing physical-vapour-deposition
Language:Fortran 3
tilde-lab / aiida-crystal-dft
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
atomistic-simulations aiida quantum-chemistry aiida-plugin
Language:Python 3
carlosbornes / simpyson
A python interface for SIMPSON
atomistic-simulations nmr nmr-spectroscopy python
Language:Python 2
rgaveiga / moladspy
Manipulation of molecules adsorbed on a substrate.
atomistic-simulations dft-calculations
Language:Python 2