WRao96 / Materials-Studio-scriptLinks
perl script of Materials Studio
☆21Updated 2 years ago
Alternatives and similar repositories for Materials-Studio-script
Users that are interested in Materials-Studio-script are comparing it to the libraries listed below
Sorting:
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- ☆39Updated 9 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆14Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- ☆18Updated 7 years ago
- ☆18Updated 4 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆24Updated 4 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 10 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated 2 weeks 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）☆13Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 3 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated last month
- cif2cell compatible with Python 3+☆12Updated 3 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 9 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 11 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- ☆24Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 2 months ago