☆24Jul 27, 2022Updated 3 years ago
Alternatives and similar repositories for polymernet
Users that are interested in polymernet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- LigParGen python package version 2.3 (beta)☆13Apr 19, 2025Updated 11 months ago
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 2 months ago
- ☆17Mar 24, 2025Updated last year
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 11 months ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Mar 3, 2023Updated 3 years ago
- ☆17Mar 5, 2023Updated 3 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆12Sep 10, 2025Updated 6 months ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Feb 11, 2026Updated last month
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 4 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Nov 20, 2024Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 2 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Scripts for building binary release bundle for Linux and Mac.☆11Feb 12, 2024Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆365Aug 14, 2024Updated last year
- ☆23Apr 16, 2020Updated 5 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Aug 26, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- MatDeepLearn, package for graph neural networks in materials chemistry☆202Mar 20, 2023Updated 3 years ago
- Moment Invariants Local Atomic Descriptor☆34Aug 20, 2024Updated last year
- DeepSPIN method for deep learning potential of magnetic systems☆18Jun 4, 2023Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- Material parsers and other tools, scripts Initially developed for Grobid Superconductor☆13Feb 21, 2025Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Nov 19, 2024Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆90Feb 10, 2026Updated last month
- Visualization for TRI materials network data☆17Jul 18, 2023Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆61Nov 7, 2025Updated 4 months ago
- Kosmos technical report figures, validation code, and reproducible analyses☆29Nov 4, 2025Updated 4 months ago
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 2015Updated 10 years ago
- ☆26Nov 12, 2023Updated 2 years ago
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated last year