vxfung / DOSnet
☆16Updated 3 years ago
Alternatives and similar repositories for DOSnet:
Users that are interested in DOSnet are comparing it to the libraries listed below
- ☆53Updated 4 years ago
- ☆57Updated 4 months ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆27Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆49Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆65Updated 4 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆18Updated 3 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆75Updated 3 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Crystal Graph Convolutional Neural Networks tutorial☆24Updated 2 years ago
- AI-enhanced computational chemistry☆79Updated last month
- ASE interface for fully constant potential with VASP☆32Updated 6 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆53Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆7Updated 2 years ago
- MatDeepLearn for DOS prediction☆24Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Generating Deep Potential with Python☆66Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆47Updated last year
- Active Learning for Machine Learning Potentials☆54Updated 11 months ago
- Tutorials on CP2K calculations☆51Updated 3 years ago
- ☆72Updated 2 weeks ago
- ☆24Updated 8 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago