Unsupervised learning of atomic scale dynamics from molecular dynamics.
☆84Dec 14, 2021Updated 4 years ago
Alternatives and similar repositories for gdynet
Users that are interested in gdynet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆888Sep 6, 2021Updated 4 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Deep learning meets molecular dynamics.☆189May 3, 2019Updated 7 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Feb 19, 2024Updated 2 years ago
- 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.
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆396Jul 21, 2026Updated 3 weeks ago
- An automatic engine for predicting materials properties.☆172Nov 12, 2023Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code☆126Jun 7, 2021Updated 5 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Jul 27, 2026Updated 3 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years 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.
- MODNet: a framework for machine learning materials properties☆112May 2, 2025Updated last year
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆23Jan 21, 2021Updated 5 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆399Jul 5, 2026Updated last month
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- A Python library for building atomic neural networks☆130Jun 29, 2026Updated last month
- Crystal Graph Neural Networks☆109Apr 20, 2024Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆75Aug 26, 2023Updated 2 years ago
- Public release of data and code for materials synthesis generation☆76Aug 11, 2022Updated 4 years ago
- 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.
- ☆76Mar 19, 2021Updated 5 years ago
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆69Oct 11, 2022Updated 3 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆31Oct 14, 2021Updated 4 years ago
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆496May 29, 2026Updated 2 months ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆17Aug 12, 2022Updated 4 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 4 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆137May 26, 2026Updated 2 months ago
- The Materials Project Workshop Curriculum☆121Mar 1, 2023Updated 3 years 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.
- A lightweight C++11 Monte Carlo molecular simulation engine☆10Aug 1, 2017Updated 9 years ago
- Data mining for materials science☆612Aug 10, 2026Updated last week
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- ChemDataExtractor toolkit updated to include semi-supervised quaternary relationship extraction☆13Feb 8, 2021Updated 5 years ago
- Tool to build force field input files for molecular simulation☆207Apr 1, 2026Updated 4 months ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 4 years ago