deepmodeling / CrystalFormerLinks
Space Group Informed Transformer for Crystalline Materials Generation
☆105Updated last week
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.☆82Updated this week
- ☆99Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 4 months ago
- MACE foundation models (MP, OMAT, Matpes)☆133Updated 2 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆106Updated last week
- a package for developing machine learning-based chemically accurate energy and density functional models☆111Updated 2 months ago
- Official implementation of DeepDFT model☆80Updated 2 years ago
- ☆88Updated last month
- ☆83Updated this week
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆24Updated 7 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated 2 years ago
- ☆59Updated 7 months ago
- PySCF with auto-differentiation☆81Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆101Updated last year
- ☆87Updated 7 months ago
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆25Updated 2 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆31Updated 2 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 11 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆170Updated this week
- python workflow toolkit☆40Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆95Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated last month
- MESS: Modern Electronic Structure Simulations☆20Updated 9 months ago