Alternatives and similar repositories for cace:

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

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated this week
• imagdau / aseMolec
  ☆25Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆41Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated 11 months ago
• ICAMS / python-ace
  ☆83Updated 5 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 7 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆43Updated last week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆32Updated 3 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆33Updated this week
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆96Updated 6 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 7 months ago
• zhangylch / REANN
  ☆58Updated 4 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆47Updated this week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆100Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆39Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 2 weeks ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆25Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆90Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆37Updated this week
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated last year
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆27Updated last month
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆28Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆87Updated 2 weeks ago