sarizzm / microkinetic-modelLinks
microkinetic model of chemical reaction, 微观动力学模型总结
☆15Updated 2 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☆40Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆60Updated last year
- ☆29Updated 3 years ago
- ☆70Updated 7 months ago
- ☆41Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Updated 5 years ago
- ☆24Updated last month
- ☆36Updated 6 years ago
- ☆60Updated 3 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- some toolkits for VASP☆32Updated 4 years ago
- Fix lattice component(s) during relaxation in VASP☆126Updated 3 years ago
- ☆19Updated 6 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆12Updated 2 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…☆57Updated 6 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆71Updated last week
- A code for generating irreducible site-occupancy configurations☆51Updated last year
- Visualize vibrational modes from VASP calculations☆43Updated 10 months ago
- Export Eigenvectors from Phonopy format to VESTA☆50Updated 10 months ago
- Occupation matrix control modification VASP☆51Updated 6 years ago
- ☆125Updated 6 years ago
- ☆44Updated 7 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 6 months ago
- ☆23Updated 5 years ago
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated last week