Alternatives and similar repositories for scikit-matter

Users that are interested in scikit-matter are comparing it to the libraries listed below

• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated 3 weeks ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆77Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆82Updated last week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆90Updated this week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated last week
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆69Updated 6 months ago
• ulissigroup / vasp-interactive
  ☆68Updated 2 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆91Updated last week
• BingqingCheng / cace
  ☆77Updated 3 weeks ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆77Updated 4 years ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆57Updated 2 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆84Updated this week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆49Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 8 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆44Updated 3 weeks ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆54Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated last week
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆88Updated this week
• MarsalekGroup / aml
  A... M... L...
  ☆48Updated 3 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 3 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆38Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆37Updated 2 weeks ago
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆34Updated 2 months ago
• imagdau / aseMolec
  ☆25Updated last week