Extended DeepH (xDeepH) method for magnetic materials.
☆40Jun 14, 2023Updated 2 years ago
Alternatives and similar repositories for xDeepH
Users that are interested in xDeepH are comparing it to the libraries listed below
Sorting:
- ☆113Jan 27, 2026Updated last month
- Deep neural networks for density functional theory Hamiltonian.☆321Oct 7, 2024Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Sep 3, 2024Updated last year
- ☆29Oct 17, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- graph2mat: Graph to matrix conversion☆20Jan 19, 2026Updated last month
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆172Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated this week
- Tight-binding package written in Julia☆61Nov 19, 2023Updated 2 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆14Dec 18, 2025Updated 2 months ago
- Code for reviewers☆12Oct 8, 2024Updated last year
- ☆11Nov 19, 2023Updated 2 years ago
- ☆13Nov 2, 2024Updated last year
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆12Jun 5, 2025Updated 9 months ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 8 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Space Group Informed Transformer for Crystalline Materials Generation☆134Jul 19, 2025Updated 7 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated 5 months ago
- Ab initio tight binding simuation package☆38Dec 3, 2025Updated 3 months ago
- ☆14Sep 20, 2024Updated last year
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆11Oct 6, 2022Updated 3 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Official implementation of DeepDFT model☆87Feb 28, 2023Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated 3 weeks ago
- URL links to phonondb data☆34Feb 16, 2026Updated 2 weeks ago
- ☆15Jan 30, 2022Updated 4 years ago
- ☆14Mar 3, 2025Updated last year
- Structural constraint integration in a generative model for the discovery of quantum materials☆28Oct 2, 2025Updated 5 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Feb 18, 2026Updated 2 weeks ago
- Python package for detecting spin space group on top of spglib☆20Oct 29, 2025Updated 4 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Time-reversal Euclidean neural networks based on e3nn☆17Sep 29, 2024Updated last year
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆42Feb 25, 2026Updated last week
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 3 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Examples for the TB2J code☆19Oct 9, 2025Updated 4 months ago