[NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
☆40Dec 17, 2024Updated last year
Alternatives and similar repositories for scdp
Users that are interested in scdp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆73Feb 21, 2025Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Dec 5, 2023Updated 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…☆27Sep 19, 2024Updated last year
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- ☆15Nov 29, 2023Updated 2 years 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.
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 5 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- 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
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆117Mar 9, 2026Updated last month
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43Apr 24, 2026Updated last week
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 5 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 5 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆48Apr 20, 2026Updated 2 weeks ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆303Apr 13, 2026Updated 3 weeks 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 4 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆46Apr 22, 2026Updated last week
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- 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.
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Feb 23, 2026Updated 2 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆141Apr 15, 2026Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆243Apr 19, 2026Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- A python library for calculating materials properties from the PES☆140Updated this week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆129Apr 27, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 8 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆24Nov 12, 2024Updated last year
- ☆127Apr 18, 2026Updated 2 weeks ago
- [ICML 2024] Official implementation of FastEGNN: Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes …☆31Jun 25, 2025Updated 10 months ago