Alternatives and similar repositories for nvalchemi-toolkit-ops

Users that are interested in nvalchemi-toolkit-ops are comparing it to the libraries listed below

• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆121Updated last month
• molmod / psiflow
  scalable molecular simulation
  ☆140Updated 3 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆70Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆115Updated 3 weeks ago
• lab-cosmo / upet
  Universal interatomic potentials for advanced materials modeling
  ☆128Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆71Updated last week
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆89Updated 2 weeks ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated 2 weeks ago
• imagdau / aseMolec
  ☆32Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆132Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆59Updated last year
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆128Updated 6 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆134Updated last week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆61Updated 6 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 4 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 3 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆85Updated 3 years ago
• BingqingCheng / cace
  ☆118Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆76Updated last week
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆97Updated last week
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆65Updated 11 months ago
• ACEsuit / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆52Updated 3 weeks ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆87Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated last week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆74Updated 8 months ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆132Updated 8 months ago
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆64Updated last week
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆81Updated 2 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆80Updated 2 weeks ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆71Updated 11 months ago