txie-93 / polymernet
☆22Updated 2 years ago
Alternatives and similar repositories for polymernet:
Users that are interested in polymernet are comparing it to the libraries listed below
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆45Updated 7 months ago
- ☆25Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- ☆32Updated 6 months ago
- ☆71Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆41Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆26Updated 3 years ago
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- ☆32Updated 4 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆41Updated 8 months ago
- Official implementation of DeepDFT model☆75Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated last week
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- DeePMD-kit plugin for various graph neural network models☆41Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 8 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- python workflow toolkit☆37Updated 2 months ago
- Crystal graph attention neural networks for materials prediction☆27Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 3 weeks ago
- UF3: a python library for generating ultra-fast interatomic potentials☆65Updated 6 months ago
- MCMC-based algorithm for sampling surface reconstructions☆27Updated last week
- Source code for generating materials with 20 space groups using PGCGM☆32Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆65Updated 3 months ago