Alternatives and similar repositories for pymatnest:

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

• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆26Updated 3 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 6 months ago
• lab-cosmo / nice
  ☆12Updated 11 months ago
• iDEA-org / iDEA
  interacting Dynamic Electrons Approach
  ☆27Updated 8 months ago
• openkim / kimpy
  Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
  ☆16Updated 3 weeks ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated last week
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆34Updated 8 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated last month
• nomad-coe / electronic-parsers
  ☆20Updated this week
• msg-byu / autoGR
  Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
  ☆37Updated 8 months ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆15Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆35Updated 2 weeks ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆36Updated this week
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 3 months ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 7 months ago
• dgasmith / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated 11 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 2 months ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 9 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆65Updated 2 months ago
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated this week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 3 weeks ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 3 years ago
• ceriottm / ale-notebooks
  Jupyter notebook for an introduction to atomic-scale machine learning class
  ☆13Updated last year