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
  ☆37Updated 4 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆51Updated 2 weeks ago
• imagdau / aseMolec
  ☆26Updated 2 weeks ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/pdf?…
  ☆58Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆58Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 3 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆31Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆14Updated 2 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated last year
• zhaoqy1996 / YARP
  ☆46Updated 2 years ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆29Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated last week
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated 2 weeks ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆84Updated last week
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 7 months ago
• Shen-Group / E2GNN
  ☆16Updated 7 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago
• lab-cosmo / flashmd
  ☆15Updated 3 weeks ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 7 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 6 months ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆60Updated 3 weeks ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆58Updated last week
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated 7 months ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆36Updated 2 weeks ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• mtap-research / PACMAN-charge
  ☆21Updated 2 months ago