inholeegithub / summer2022
☆20Updated last year
Alternatives and similar repositories for summer2022:
Users that are interested in summer2022 are comparing it to the libraries listed below
- ☆20Updated 3 years ago
- ☆41Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆39Updated last year
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆34Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆144Updated this week
- Official implementation of DeepDFT model☆69Updated last year
- ☆57Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆96Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆97Updated last week
- ☆66Updated 3 years ago
- A collection of Nerual Network Models for chemistry☆109Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆65Updated last month
- Composition-Conditioned Crystal GAN pytorch code☆42Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- Machine Learning Interatomic Potential Predictions☆89Updated 11 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 7 months ago
- CH485 - Artificial Intelligence and Chemistry☆122Updated 5 years ago
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆23Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆84Updated 3 months ago
- Python library for the construction of porous materials using topology and building blocks.☆59Updated last month
- MACE-MP models☆67Updated 2 weeks ago
- A repository for implementing graph network models based on atomic structures.☆71Updated 5 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆62Updated 3 months ago
- The course materials for "Machine Learning in Chemistry 101"☆74Updated 4 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆62Updated 2 years ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆39Updated 3 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆47Updated 3 weeks ago
- MODNet: a framework for machine learning materials properties☆85Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 years ago