Alternatives and similar repositories for matcalc

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

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆76Updated 2 weeks ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆131Updated 2 weeks ago
• ICAMS / python-ace
  ☆100Updated last year
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆89Updated 2 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last week
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆90Updated last week
• BingqingCheng / cace
  ☆108Updated this week
• ulissigroup / vasp-interactive
  ☆72Updated 2 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆54Updated 3 weeks ago
• materialyzeai / matpes
  A foundational potential energy dataset for materials
  ☆46Updated this week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆47Updated 3 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆62Updated 2 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated last week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆61Updated 5 months ago
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆110Updated last week
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆59Updated last week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆58Updated 2 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated 2 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• MarsalekGroup / aml
  A... M... L...
  ☆53Updated 3 years ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆125Updated last week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆46Updated last week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last month
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆79Updated 6 months ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆68Updated 3 years ago
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆79Updated 2 weeks ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆36Updated 8 months ago