deepmodeling / CrystalFormerLinks
Space Group Informed Transformer for Crystalline Materials Generation
☆128Updated 5 months ago
Alternatives and similar repositories for CrystalFormer
Users that are interested in CrystalFormer are comparing it to the libraries listed below
Sorting:
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆93Updated this week
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆69Updated 10 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆147Updated this week
- Official implementation of DeepDFT model☆85Updated 2 years ago
- ☆109Updated 2 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 7 months ago
- MACE foundation models (MP, OMAT, Matpes)☆181Updated last month
- ☆109Updated last week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆78Updated 5 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆28Updated last year
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆33Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆203Updated 3 weeks ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆42Updated 10 months ago
- A python library for calculating materials properties from the PES☆128Updated this week
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆39Updated 3 weeks ago
- ☆62Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆130Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Statistical Mechanics on Lattices☆90Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated this week
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated last month
- ☆100Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Pretrained model for molecular wavefunctions☆50Updated 4 months ago
- A universal interatomic potential for advanced materials modeling☆84Updated last week
- Matbench: Benchmarks for materials science property prediction☆179Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆81Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆208Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago