Alternatives and similar repositories for gRASPA

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

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆77Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆132Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆121Updated 2 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆62Updated 2 weeks ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆72Updated 2 years ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package. Online documentation available at:
  ☆79Updated 3 weeks ago
• tobacco-mofs / tobacco_3.0
  ☆65Updated 4 years ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆79Updated 6 months ago
• materialyzeai / matcalc
  A python library for calculating materials properties from the PES
  ☆125Updated last week
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆28Updated 4 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• BingqingCheng / cace
  ☆108Updated last week
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆53Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆47Updated last week
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆36Updated 8 months ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆54Updated last month
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated this week
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆41Updated this week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆48Updated 3 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆32Updated 2 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆109Updated last week
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆13Updated 2 years ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆63Updated this 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
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆64Updated last week
• ICAMS / python-ace
  ☆100Updated last year
• materialyzeai / matpes
  A foundational potential energy dataset for materials
  ☆48Updated last week