Alternatives and similar repositories for dscribe

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

• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆339Updated 2 months ago
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆437Updated 2 weeks ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆241Updated 8 months ago
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆464Updated this week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆345Updated this week
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆343Updated 3 weeks ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆303Updated 3 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆279Updated last month
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆374Updated 2 weeks ago
• JuDFTteam / best-of-atomistic-machine-learning
  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
  ☆577Updated this week
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆279Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated 2 weeks ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆280Updated 3 months ago
• ACEsuit / mace
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
  ☆930Updated last week
• mir-group / allegro
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
  ☆440Updated 2 months ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆249Updated this week
• usnistgov / alignn
  Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
  ☆287Updated 2 months ago
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆270Updated 2 weeks ago
• hackingmaterials / automatminer
  An automatic engine for predicting materials properties.
  ☆167Updated 2 years ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆718Updated last week
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆179Updated last month
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 8 months ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆235Updated this week
• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆819Updated this week
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆368Updated last week
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆380Updated last year
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆270Updated 7 years ago
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆545Updated 2 years ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆225Updated last year