Molecular Relaxation with Reverse Diffusion
☆18Oct 28, 2024Updated last year
Alternatives and similar repositories for MoreRed
Users that are interested in MoreRed are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- G-SchNet extension for SchNetPack☆64Nov 13, 2025Updated 7 months ago
- Quantum-Wise VNL Application for Perovskite Building and Machine Learning☆11May 14, 2020Updated 6 years ago
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- 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.
- ☆15Oct 9, 2025Updated 8 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated 2 years ago
- 𝛂Charges: A tool for the quick calculation of partial atomic charges for protein structures from AlphaFold DB☆12Dec 16, 2025Updated 5 months ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆28Dec 30, 2025Updated 5 months ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 3 months ago
- ☆22Jan 25, 2023Updated 3 years ago
- ☆13Dec 13, 2023Updated 2 years ago
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆18Updated this week
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆22Aug 13, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 weeks ago
- Code for our paper "Towards Principled Graph Transformers"☆13Oct 30, 2024Updated last year
- ☆13Nov 2, 2024Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 4 months ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 2 years ago
- Python program for aggregation and reaction☆23Jun 5, 2026Updated last week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated last month
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆63Mar 27, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆49May 28, 2026Updated 2 weeks ago
- CoRelAy is a tool to compose small-scale (single-machine) analysis pipelines.☆32Apr 30, 2026Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- ML potentials via transfer learning☆27Jun 5, 2026Updated last week
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- ViRelAy is a visualization tool for the analysis of data as generated by CoRelAy.☆31Apr 30, 2026Updated last month
- Source code for paper "Learning the Solution Operator of Boundary Value Problems using Graph Neural Networks"☆20Jul 25, 2024Updated last year
- 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.
- OpenSeadragonizer: zooming browser extension☆21Mar 26, 2026Updated 2 months ago
- ☆11Jan 23, 2019Updated 7 years ago
- ☆34Oct 24, 2025Updated 7 months ago
- ☆12Jun 26, 2023Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- CMake FindLAPACK.cmake that works with Intel MKL, Atlas, OpenBLAS, Netlib, LAPACK95 for C / C++ / Fortran☆17Jun 17, 2022Updated 3 years ago
- A LLM-based Agent Framework for Drug Discovery☆21Jan 11, 2026Updated 5 months ago