WRao96 / Materials-Studio-script
perl script of Materials Studio
☆18Updated last year
Alternatives and similar repositories for Materials-Studio-script:
Users that are interested in Materials-Studio-script are comparing it to the libraries listed below
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 3 months ago
- zeo++ fork of the LSMO☆12Updated 2 years ago
- ☆27Updated 2 years ago
- ☆17Updated 2 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- ☆16Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- ☆31Updated 2 months ago
- An interactive viewer☆13Updated 4 years ago
- ☆30Updated this week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last week
- 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
- ☆16Updated 3 years ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Updated 3 years ago
- CmuMD implementation for PLUMED2☆16Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 7 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆19Updated 5 months ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago