☆12Nov 19, 2023Updated 2 years ago
Alternatives and similar repositories for MDBENCHGNN
Users that are interested in MDBENCHGNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Simulations of BKS silica in LAMMPS☆14Nov 21, 2018Updated 7 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 10 months ago
- Using Fourier Neural Operator to measure the physical fields for a mode-I failure of 2D composites☆13Nov 13, 2022Updated 3 years ago
- 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.
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Apr 13, 2026Updated 3 weeks ago
- ☆40Feb 22, 2026Updated 2 months ago
- C++/CUDA library for SO(3) equivariant operations☆26Oct 21, 2025Updated 6 months ago
- ☆25Aug 20, 2025Updated 8 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Apr 29, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆39Updated this week
- Code for the paper "Learning to Do or Learning While Doing: Reinforcement Learning and Bayesian Optimisation for Online Continuous Tuning…☆13Nov 15, 2023Updated 2 years ago
- 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.
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆29May 19, 2022Updated 3 years ago
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- ☆35Feb 18, 2025Updated last year
- 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
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Jan 24, 2026Updated 3 months ago
- Building blocks for scientific data pipelines☆43Updated this week
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- ☆34Oct 18, 2024Updated last year
- 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.
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆30Jan 15, 2025Updated last year
- ☆10Feb 20, 2024Updated 2 years ago
- Sparse Gaussian Process Potentials☆28Sep 29, 2025Updated 7 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- A handy way to manage data in Slack's next-generation platform datastores☆13Jul 8, 2024Updated last year
- ☆42Apr 28, 2026Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated last month
- 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.
- [EMNLP '25] A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic mate…☆92Nov 11, 2025Updated 5 months ago
- ☆15Feb 10, 2023Updated 3 years ago
- Point Edge Transformer☆34Sep 28, 2025Updated 7 months ago
- A conda-smithy repository for lammps.☆10Apr 21, 2026Updated 2 weeks ago
- Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula☆10Aug 6, 2017Updated 8 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Apr 28, 2026Updated last week
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago