Official implementation of DeepDFT model
☆88Feb 28, 2023Updated 3 years ago
Alternatives and similar repositories for DeepDFT
Users that are interested in DeepDFT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- ☆15Nov 29, 2023Updated 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
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Dec 5, 2023Updated 2 years ago
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43Mar 26, 2026Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Tools for machine learnt interatomic potentials☆44Mar 20, 2026Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆44Oct 17, 2025Updated 5 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆27Sep 19, 2024Updated last year
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated 3 weeks ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 4 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,132Updated this week
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆914Apr 2, 2026Updated last week
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆142Mar 9, 2026Updated last month
- Training neural network potentials☆471Mar 31, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- A general parser for VASP☆15Updated this week
- ☆18Jul 29, 2024Updated last year
- ☆23Jul 23, 2019Updated 6 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
- Point symmetry analysis tool for theoretical chemistry objects☆22Dec 2, 2025Updated 4 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 5 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆194Apr 2, 2026Updated last week
- 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.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆256Mar 31, 2026Updated last week
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆46Feb 25, 2026Updated last month
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 7 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Jun 27, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- ☆14May 22, 2025Updated 10 months ago