Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
☆23Feb 3, 2025Updated last year
Alternatives and similar repositories for TENSOAP
Users that are interested in TENSOAP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Apr 15, 2024Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43May 6, 2026Updated last month
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Generate isosurface from density data☆14May 21, 2026Updated 3 weeks ago
- ☆22Jan 25, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 2 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆19Jun 2, 2026Updated last week
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- ☆15Jan 21, 2025Updated last year
- Computing representations for atomistic machine learning☆81Jun 2, 2026Updated last week
- Open Source Exascale Quantum Chemistry Software☆33Jun 4, 2026Updated last week
- kMap.py is a python based program for simulation and data analysis in photoemission tomography.☆24Aug 29, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆11Jan 5, 2022Updated 4 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 5 months ago
- ☆12Feb 28, 2020Updated 6 years ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…☆46Feb 16, 2024Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- 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 5 months ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆104Jan 28, 2026Updated 4 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- Tutorial material for hands-on sessions (work in progress)☆28Jun 12, 2021Updated 4 years ago
- Rotation of spherical harmonics using Wigner-D matrices☆17May 20, 2025Updated last year
- 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.
- Molecular and crystal electromagnetic properties☆26May 5, 2025Updated last year
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 5 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 11 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year