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 last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆73Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆49Updated 3 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆52Updated 10 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• zhaoqy1996 / YARP
  ☆42Updated 2 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆35Updated last week
• imagdau / aseMolec
  ☆24Updated 11 months ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆37Updated last month
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆25Updated last year
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆41Updated 5 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆78Updated this week
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆51Updated 3 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆15Updated 4 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆47Updated 6 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 2 weeks ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆26Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 6 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆50Updated this week
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆46Updated last year
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆34Updated last year
• Parity-LRX / Parity
  Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor
  ☆16Updated 2 months ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆34Updated last week
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 9 months ago