diffpy / add2019-diffpy-cmi
DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble
☆11Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for add2019-diffpy-cmi
- A code to compute the radial distribution function☆19Updated 5 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆34Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆25Updated last year
- ☆62Updated last year
- Some ongoing projects in Zhu's group☆26Updated 7 months ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆10Updated 6 months ago
- A grain boundary generation code☆56Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- generator of simple atomistic models☆24Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- ☆39Updated 6 years ago
- Site-Occupation Disorder☆36Updated last year
- Generate random alloys and compute various properties☆46Updated 4 months ago
- ☆39Updated 4 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆13Updated 9 years ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- python wrappers for generating training files for the ReaxFF code☆23Updated 10 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- ☆29Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- ☆32Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- BET Surface Identification - a program that fully implements the rouquerol criteria☆20Updated last year
- potfit force-matching code☆34Updated 8 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- Docs and examples for Quantum-Espresso☆14Updated 7 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 8 months ago