simongravelle / DOS-VACF-LAMMPS
Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
☆15Updated 7 months ago
Alternatives and similar repositories for DOS-VACF-LAMMPS:
Users that are interested in DOS-VACF-LAMMPS are comparing it to the libraries listed below
- LAMMPS tutorials for both beginners and advanced users: the article☆18Updated last week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 3 months ago
- ☆16Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Input script for Monte Carlo (GCMC) simulations☆17Updated 6 months ago
- ☆17Updated 4 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Convert files from the ATB repository to LAMMPS format☆18Updated 5 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- ☆42Updated 4 years ago
- ☆27Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- ☆18Updated 6 years ago
- ☆20Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆15Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated last year