txie-93 / polymernetLinks
☆23Updated 3 years ago
Alternatives and similar repositories for polymernet
Users that are interested in polymernet are comparing it to the libraries listed below
Sorting:
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆83Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Official implementation of DeepDFT model☆85Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 7 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 6 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆34Updated 2 months ago
- ☆32Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated 2 months ago
- ☆108Updated this week
- A text-guided diffusion model for crystal structure generation☆70Updated 6 months ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆63Updated this week
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated last month
- ☆34Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 3 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- python workflow toolkit☆45Updated last week