inholeegithub / summer2022Links
☆20Updated 2 years ago
Alternatives and similar repositories for summer2022
Users that are interested in summer2022 are comparing it to the libraries listed below
Sorting:
- ☆21Updated 3 years ago
- ☆43Updated last year
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆39Updated 2 years ago
- 화학 분자를 딥러닝 아키텍쳐로 다루는 저장소입니다.☆45Updated 5 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆201Updated this week
- Code for training PhysNet models☆108Updated 3 years ago
- CH485 - Artificial Intelligence and Chemistry☆124Updated 6 years ago
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆28Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆83Updated 3 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Official implementation of DeepDFT model☆85Updated 2 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆159Updated 5 months ago
- ☆107Updated this week
- Python Suite for Advanced General Ensemble Simulations☆91Updated this week
- A repository for implementing graph network models based on atomic structures.☆95Updated last year
- MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!☆180Updated 3 months ago
- A Python package to perform a chemical motif characterization of short-range order.☆25Updated 4 months ago
- Scalable graph neural networks for materials property prediction☆62Updated last year
- A Python library for building atomic neural networks☆120Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Slab graph convolutional neural networks for predicting surface-related material properties☆18Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- A collection of Neural Network Models for chemistry☆173Updated last month
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆82Updated 11 months ago
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago