Zhang-Zhiyuan-zzy / hotpot
A python package designed to communicate among various chemical and materials calculational tools
☆11Updated this week
Alternatives and similar repositories for hotpot:
Users that are interested in hotpot are comparing it to the libraries listed below
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- Python library for the construction of porous materials using topology and building blocks.☆59Updated last month
- ☆50Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- Heat capacity predictor for porous materials☆13Updated 7 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆48Updated last month
- ☆16Updated 4 months ago
- ☆11Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆16Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- Metadynamics code on the G-space.☆14Updated 2 years ago
- Basic sanity checks for MOFs.☆23Updated last year
- A text-guided diffusion model for crystal structure generation☆34Updated this week
- Active Learning for Machine Learning Potentials☆48Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆47Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 9 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last week
- GPU Monte Carlo Simulation Code with a taste of RASPA☆45Updated this week
- ☆57Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆18Updated last year
- This software is a general purpose classical simulation package.☆49Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated 2 months ago
- ☆64Updated last year
- ☆39Updated 2 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆14Updated 3 months ago
- ☆26Updated 2 years ago
- A python library for calculating materials properties from the PES☆70Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆65Updated last week