Alternatives and similar repositories for DeepRelax

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

• guaguabujianle / DeepRelax
  ☆15Updated last year
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆83Updated 2 years ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆61Updated 7 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆127Updated 8 months ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆33Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated this week
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆33Updated 3 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆126Updated this week
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆21Updated last year
• gomes-lab / Mat2Spec
  ☆28Updated 3 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 3 months ago
• imagdau / aseMolec
  ☆30Updated 2 months ago
• PV-Lab / FTCP
  FTCP code
  ☆35Updated last year
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆34Updated 2 months ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 9 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 5 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆40Updated 3 weeks ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆71Updated 3 weeks ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆82Updated this week
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆117Updated 6 months ago
• BingqingCheng / cace
  ☆91Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆45Updated 7 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 9 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆73Updated last week
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆20Updated 5 months ago