Alternatives and similar repositories for MLforMaterials:

Users that are interested in MLforMaterials are comparing it to the libraries listed below

• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆85Updated last week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆40Updated 3 months ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆62Updated last year
• ulissigroup / vasp-interactive
  ☆66Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆71Updated this week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆46Updated last month
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 3 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• ACEsuit / mace-mp
  MACE-MP models
  ☆78Updated last month
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆71Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated 2 weeks ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆47Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆51Updated 9 months ago
• libAtoms / GAP
  ☆41Updated last month
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆65Updated this week
• usnistgov / atomvision
  Deep learning framework for atomistic image data
  ☆32Updated last month
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆63Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆33Updated 4 months ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated this week
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆47Updated this week
• tobacco-mofs / tobacco_3.0
  ☆51Updated 3 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆26Updated this week
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 4 years ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆70Updated this week
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆54Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 5 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆19Updated 2 months ago