mspillman / gallop
Accelerated molecular crystal structure determination from powder diffraction data
☆11Updated last year
Alternatives and similar repositories for gallop:
Users that are interested in gallop are comparing it to the libraries listed below
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- zeo++ fork of the LSMO☆14Updated 2 years ago
- ☆20Updated 3 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- Python interface for the zeo++ package☆10Updated 8 months ago
- ☆32Updated 3 months ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- LAMMPS plugin for AiiDA☆24Updated last week
- Grand canonical optimization of grain boundary phases.☆19Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 7 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- ☆67Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆39Updated 6 months ago
- A universal file format for gas adsorption experiments☆18Updated 9 months ago
- ☆53Updated 4 years ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated last week
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆23Updated 3 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago