diffpy / add2019-diffpy-cmi
DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble
☆12Updated 6 years ago
Alternatives and similar repositories for add2019-diffpy-cmi:
Users that are interested in add2019-diffpy-cmi are comparing it to the libraries listed below
- Some ongoing projects in Zhu's group☆27Updated 11 months ago
- A code to compute the radial distribution function☆20Updated 6 years ago
- Scanning probe microscopy simulation tools based on CP2K☆14Updated last week
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- ☆42Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- ☆41Updated 6 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- generator of simple atomistic models☆27Updated 6 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 5 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆20Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago
- Manager for first-principles calculations☆18Updated this week
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆15Updated 7 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆12Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- quick analysis of vasp calculation☆35Updated 9 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆31Updated 5 years ago
- ☆36Updated 5 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Debye's scattering equation & other analysis of atomistic models.☆52Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆11Updated 11 months ago
- Set of scripts for working with Topas☆16Updated last year
- ☆36Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago