Official implementation of DeepDFT model
☆91Feb 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:
- ☆16Nov 29, 2023Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆78Feb 21, 2025Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 3 years ago
- A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials☆15Feb 9, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 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 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆50Updated this week
- ☆18May 22, 2025Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆43Aug 19, 2026Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆29Sep 19, 2024Updated 2 years ago
- A package for density functional approximation using machine learning.☆29Sep 18, 2020Updated 6 years ago
- ☆43Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆943Updated this week
- ☆15Jul 12, 2026Updated 3 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Oct 7, 2026Updated 3 weeks ago
- 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.
- Exceeding double-hybrid accuracy at meta-GGA cost by transferring chemical accuracy from wavefunction methods to DFT. A performant JAX pi…☆14Jul 12, 2026Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 2 weeks ago
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆971Oct 19, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,401Updated this week
- HIP: Hessians with Interatomic Potentials☆53Sep 8, 2026Updated last month
- Point symmetry analysis tool for theoretical chemistry objects☆22Aug 4, 2026Updated 2 months ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆119Jan 27, 2026Updated 9 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆334Aug 25, 2025Updated last year
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆229Sep 18, 2026Updated last month
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 3 months ago
- Training neural network potentials☆483Oct 19, 2026Updated last week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆29Aug 27, 2026Updated 2 months ago