Alternatives and similar repositories for Crystal_Math:

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

• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 3 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆47Updated this week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated last week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• imagdau / aseMolec
  ☆25Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated 11 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆90Updated last week
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆26Updated 2 weeks ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆80Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated last month
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆35Updated last week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 4 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆55Updated last month
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆38Updated 2 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆26Updated last year
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated last month
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆12Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 7 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 3 weeks ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 7 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆87Updated 2 weeks ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 6 months ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• mtap-research / CoRE-MOF-Tools
  ☆17Updated last month
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆39Updated last week