A package for density functional approximation using machine learning.
☆27Sep 18, 2020Updated 5 years ago
Alternatives and similar repositories for ml-dft
Users that are interested in ml-dft are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 4 years ago
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated last year
- Official implementation of DeepDFT model☆88Feb 28, 2023Updated 3 years ago
- SDSC Summer Institute 2019 material☆19Dec 13, 2022Updated 3 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- J. Comp. Chem. 2020, 41, 790-799☆12Nov 21, 2019Updated 6 years ago
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆20Mar 29, 2019Updated 7 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆101Dec 9, 2024Updated last year
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 4 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The course materials for "Machine Learning in Chemistry 101"☆87Oct 19, 2020Updated 5 years ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆30Jun 25, 2025Updated 9 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- The repository contains Jupyter notebooks for hands-on tutorials organized within the Summer School: Machine Learning for Quantum Physics…☆44Jun 11, 2025Updated 9 months ago
- ☆23Jul 23, 2019Updated 6 years ago
- ☆13Nov 10, 2025Updated 4 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆18Jan 11, 2022Updated 4 years ago
- A mathematical look on density-functional theory and DFTK☆34Jul 28, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages☆22Feb 11, 2026Updated last month
- ☆22Mar 18, 2024Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Jun 14, 2023Updated 2 years ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Mar 16, 2023Updated 3 years ago
- Converts (most) CIF files to VASP's POSCAR format☆22May 27, 2011Updated 14 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 8 years ago
- ☆12Apr 15, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A research-grade quantum chemistry program written in Julia☆67Apr 7, 2021Updated 4 years ago
- Benchmark calculations with Quantum Espresso☆15Sep 25, 2024Updated last year
- ☆10Jul 6, 2023Updated 2 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 21, 2020Updated 5 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…☆15Dec 18, 2025Updated 3 months ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Dec 5, 2023Updated 2 years ago