simongravelle / atb2lammpsLinks
Convert files from the ATB repository to LAMMPS format
☆22Updated last month
Alternatives and similar repositories for atb2lammps
Users that are interested in atb2lammps are comparing it to the libraries listed below
Sorting:
- ☆45Updated 5 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- ☆67Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- ☆30Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- ☆44Updated this week
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- [UNMAINTAINED] Lammps data file creation☆27Updated 7 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆21Updated 3 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 4 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated this week
- Grand canonical optimization of grain boundary phases.☆26Updated 3 months ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆18Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago