DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
☆116Jul 20, 2026Updated this week
Alternatives and similar repositories for DeePTB
Users that are interested in DeePTB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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…☆16Dec 18, 2025Updated 7 months ago
- [DEPRECATED] A NEGF Python package for quantum transport simulations. We have moved! Please go to: https://github.com/deepmodeling/dpnegf☆15Jul 12, 2026Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆335Oct 7, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆40Updated this week
- Ab initio tight binding simuation package☆39Jul 3, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆215Updated this week
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆32Jun 24, 2026Updated last month
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Jul 2, 2026Updated 3 weeks ago
- ☆115Jan 27, 2026Updated 5 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 2026Updated last week
- ☆19Jan 27, 2020Updated 6 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆207Jun 26, 2026Updated 3 weeks ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Tight-binding package written in Julia☆63Nov 19, 2023Updated 2 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- A plugin to use Nvidia GPU in PySCF package☆329Updated this week
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆51Apr 20, 2026Updated 3 months ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆19Feb 12, 2026Updated 5 months ago
- ☆11Sep 16, 2024Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆576Jun 17, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆57Jul 11, 2026Updated last week
- Computing representations for atomistic machine learning☆82Jun 25, 2026Updated 3 weeks ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Apr 13, 2026Updated 3 months ago
- Framework to evaluate UMLFFs on experimental data☆15Jul 12, 2026Updated last week
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 5 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,285Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆60Jun 26, 2026Updated 3 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 months ago
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 8 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A python library for calculating materials properties from the PES☆148Updated this week
- [ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials☆25May 22, 2026Updated 2 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆261Updated this week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 7 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 3 weeks ago
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year