Alternatives and similar repositories for chemeleon

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

• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆107Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆47Updated 8 months ago
• imagdau / aseMolec
  ☆30Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated last week
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 10 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• BingqingCheng / cace
  ☆97Updated last week
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 9 months ago
• Shen-Group / E2GNN
  ☆20Updated 11 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆36Updated 2 months ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆60Updated last week
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆73Updated 4 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆62Updated 7 months ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆34Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆53Updated 2 weeks ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆20Updated 6 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆21Updated 3 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated 3 weeks ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month
• parkjunkil / ZeoDiff
  ☆16Updated 4 months ago
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆27Updated 9 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆84Updated 2 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆31Updated last year
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆51Updated 4 months ago