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
  ☆32Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆33Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆70Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆82Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated last month
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆47Updated 6 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆69Updated this week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆39Updated 2 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆24Updated last year
• imagdau / aseMolec
  ☆24Updated 10 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆49Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆36Updated last week
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆15Updated 3 months ago
• ulissigroup / charge-density-models
  ☆11Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆35Updated last week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆39Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆45Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆48Updated 2 months ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆33Updated last year
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆15Updated 3 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated last month
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆24Updated last week
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 8 months ago