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
  ☆33Updated 4 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated this week
• imagdau / aseMolec
  ☆25Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆91Updated 3 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆56Updated 2 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆49Updated 2 weeks ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 2 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆27Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 11 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆27Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆92Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆81Updated last week
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• Shen-Group / E2GNN
  ☆15Updated 6 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆11Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆42Updated 2 weeks ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆40Updated last week
• cc-ats / mlp_tutorial
  ☆27Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆52Updated last week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 5 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 8 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 4 years ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆57Updated last month
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• BingqingCheng / cace
  ☆76Updated 3 weeks ago
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆13Updated 2 weeks ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆15Updated 7 months ago