Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
☆50Oct 9, 2026Updated this week
Alternatives and similar repositories for SALTED
Users that are interested in SALTED are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated 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…☆16Dec 18, 2025Updated 9 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 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.
- add the influence of external field to REANN model☆33Sep 20, 2024Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 3 years ago
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆108Updated this week
- ☆12Apr 15, 2024Updated 2 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆80Updated this week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆76Feb 21, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Calculation of vibrational spectra with quantum nuclear motion☆14Sep 18, 2024Updated 2 years ago
- ☆43Sep 28, 2026Updated last week
- ☆18Sep 23, 2026Updated 2 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆25Jul 14, 2023Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- ☆12Oct 10, 2023Updated 3 years ago
- Script for generating the Many Body Distribution Functionals and Density of Functionals representations☆14Jan 28, 2025Updated last year
- Extended XYZ specification and parsers☆27Oct 2, 2026Updated last week
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated this week
- 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.
- ☆17Sep 16, 2025Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Materials Science Scripts☆13Aug 28, 2025Updated last year
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆37Updated this week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆105Sep 14, 2026Updated 3 weeks ago
- ☆11Feb 2, 2024Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Multi-collinear functional☆11Feb 12, 2026Updated 7 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆123Jul 20, 2026Updated 2 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year
- Tracking citations of atomistic simulation engines☆28Updated this week
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated last year