Script for generating the Many Body Distribution Functionals and Density of Functionals representations
☆14Jan 28, 2025Updated last year
Alternatives and similar repositories for MBDF
Users that are interested in MBDF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated last month
- Nomalizing flows for orbita-free DFT☆11Sep 20, 2024Updated last year
- ☆20Jan 31, 2021Updated 5 years ago
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated last year
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years 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.
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43Mar 26, 2026Updated 2 weeks ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- TDEP Tutorials☆36Jun 1, 2025Updated 10 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆23Updated this week
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- ☆26Jul 30, 2025Updated 8 months ago
- ☆12Oct 21, 2018Updated 7 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Mar 5, 2026Updated last month
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 2 months ago
- 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.
- ☆11Jun 11, 2025Updated 9 months ago
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆19Mar 23, 2026Updated 2 weeks ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated last month
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- ☆15Nov 21, 2023Updated 2 years ago
- Tutorials for machine learning with the QML library☆13May 10, 2018Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Armbian Linux build framework generates custom Debian or Ubuntu image for x86, aarch64, riscv64 & armhf☆15Feb 3, 2026Updated 2 months ago
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated last year
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- QMCPACK Users Workshop 2019☆13May 24, 2019Updated 6 years ago
- Companion code release to "Bayesian Optimization of Function Networks", published in NeurIPS 2021.☆12Jan 12, 2025Updated last year
- DISCONTINUED. I'll just leave it here for posterity. || C# application to undub God Eater Resurrection / God Eater 2 Rageburst PC version…☆18Sep 8, 2016Updated 9 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 3 months ago
- Exo is a framework for developing applications using Swirlds Hashgraph☆16May 22, 2018Updated 7 years ago
- Motion tracking for rails maintenance.☆23Apr 18, 2025Updated 11 months ago
- 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.
- Code from some of the posts I published at https://medium.com/@xoelop☆15Nov 13, 2018Updated 7 years ago
- Cross-platform CMake/C++ library to get the installation prefix of shared library in a relocatable way.☆17Dec 1, 2024Updated last year
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- [CVPR 2023] Code for the paper "Masked Images Are Counterfactual Samples for Robust Fine-tuning"☆14Mar 24, 2023Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆18Mar 21, 2025Updated last year