WMD-group / VMOFLinks
A general forcefield for phonon properties of metal-organic frameworks
☆13Updated 4 years ago
Alternatives and similar repositories for VMOF
Users that are interested in VMOF are comparing it to the libraries listed below
Sorting:
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- A collection of crystal structures from first-principles simulations☆32Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- 2017-09-26 Linux source.☆13Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 2 weeks ago
- LAMMPS plugin for AiiDA☆25Updated this week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last month
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated last month
- Computational experiments using SMACT for materials design☆11Updated 4 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 weeks ago
- ☆16Updated 3 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- ☆33Updated 4 months ago
- ☆68Updated 2 years ago
- ☆26Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- ☆17Updated 7 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year