Mauro-Glass-Group / ExplorerPyLinks
A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.
☆10Updated 4 years ago
Alternatives and similar repositories for ExplorerPy
Users that are interested in ExplorerPy are comparing it to the libraries listed below
Sorting:
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆21Updated 2 months ago
- ☆14Updated 6 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 4 months ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 3 months ago
- A code to compute the radial distribution function☆21Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 2 months ago
- ☆17Updated 4 years ago
- Site-Occupation Disorder☆42Updated 4 months ago
- Scanning probe microscopy simulation tools based on CP2K☆14Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- ☆23Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 3 weeks ago
- Examples of using the Atomic Simulation Environment☆36Updated 9 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Updated last month
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated 11 months ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆13Updated 2 years ago
- Interfacial Phonon code☆28Updated 3 years ago
- ☆21Updated last year
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Tools for Phono(3)py power users.☆34Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 6 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 7 months ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 4 years ago