sarizzm / microkinetic-modelLinks
microkinetic model of chemical reaction, 微观动力学模型总结
☆15Updated 4 months ago
Alternatives and similar repositories for microkinetic-model
Users that are interested in microkinetic-model are comparing it to the libraries listed below
Sorting:
- ASE interface for fully constant potential with VASP☆42Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64Updated 6 years ago
- ☆61Updated last year
- ☆36Updated 6 years ago
- ☆35Updated 4 months ago
- ☆24Updated last week
- ☆30Updated 3 weeks ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Updated 2 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Updated 5 years ago
- ☆75Updated 9 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Updated 6 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- A python interface of NEP☆68Updated 3 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated last week
- Occupation matrix control modification VASP☆53Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆22Updated last week
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated 2 months ago
- Generate random alloys and compute various properties☆66Updated this week
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Updated last year
- some toolkits for VASP☆34Updated 4 years ago
- [UNMAINTAINED] Lammps data file creation☆28Updated 7 years ago
- ☆42Updated last year
- ☆45Updated 7 years ago
- ☆73Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆45Updated last year
- Site-Occupation Disorder☆49Updated 9 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago