Official implementation of DeepDFT model
☆90Feb 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"☆41Dec 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☆75Feb 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
- AI Agents on 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♾️.☆17Dec 5, 2023Updated 2 years ago
- A package for density functional approximation using machine learning.☆28Sep 18, 2020Updated 5 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆45Jun 22, 2026Updated last week
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 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…☆28Sep 19, 2024Updated last year
- Python API for the extended tight binding program package☆128Sep 3, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated last month
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆19Dec 4, 2025Updated 6 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,246Jun 10, 2026Updated 2 weeks ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Jun 9, 2026Updated 3 weeks ago
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆152Jun 19, 2026Updated last week
- Training neural network potentials☆478Mar 31, 2026Updated 3 months ago
- 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.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- A general parser for VASP☆15Jun 23, 2026Updated last week
- ☆18Jul 29, 2024Updated last year
- ☆23Jul 23, 2019Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 8 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☆213Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆269Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 9 months ago
- Donostia Natural Orbital Functional Software☆26May 18, 2026Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆156Jun 27, 2024Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- ☆18May 22, 2025Updated last year
- systematic molecular fragmentation by annihilation☆11Nov 11, 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…☆16Dec 18, 2025Updated 6 months ago