inholeegithub / winter2022Links
☆21Updated 3 years ago
Alternatives and similar repositories for winter2022
Users that are interested in winter2022 are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆38Updated last year
- A Python package to perform a chemical motif characterization of short-range order.☆24Updated 2 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆194Updated 2 weeks ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆110Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆103Updated last year
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆26Updated 3 weeks ago
- Official implementation of DeepDFT model☆83Updated 2 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆123Updated 4 months ago
- ☆43Updated last year
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆34Updated 2 months ago
- ☆91Updated 2 weeks ago
- A repository for implementing graph network models based on atomic structures.☆94Updated last year
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆23Updated last year
- Scalable graph neural networks for materials property prediction☆62Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Diffusion Probabilistic CDVAE☆25Updated last year
- FTCP code☆35Updated last year
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 7 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆35Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆64Updated 3 months ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆17Updated this week
- Slab graph convolutional neural networks for predicting surface-related material properties☆18Updated 4 years ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆77Updated last year
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆91Updated 2 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆99Updated last year