Ardalanhayatifar

params_si

Supporting Information for ParAMS

dipole_calculator

calculates the dipole moment of water in ReaxFF simulations

graphlammps

A python based library for pre and post processing of files for LAMMPS simulations of gas-surface interactions.

docker

Activeeon DockerFiles

SciComp

ibm3202

Google Colab Tutorials for IBM3202

TeachingNotebook

rmcalyse

Analysis and visualisation of RMCProfile rmc6f output

rmcprofile-scarf

Help for running RMCProfile on the Scientific Computing Application Resource for Facilities (SCARF)

cp2k

Quantum chemistry and solid state physics software package

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

RMC-plotter

A simple script for plotting results from RMCProfile big box modelling with Python.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

workshop-july-2022

Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022

awsemmd_script

DiffuseCode

Suite of programs to simulate disordered and nanomaterials

vscode-remote-release

Visual Studio Code Remote Development: Open any folder in WSL, in a Docker container, or on a remote machine using SSH and take advantage of VS Code's full feature set.

aiida-max-examples

Examples of how to use MaX codes with AiiDA in the MARVEL Virtual Machine

flocky

Training reactive potentials with on the fly regularization and uncertainty quantification

ase-espresso

ase interface for Quantum Espresso

reaxff-postprocess

Postprocess results of ReaxFF simulations on LAMMPS by tracking molecules (and surfaces if present), bond breaking/formation and reactions.

ReaxFF-Optimization

Training code used to optimize reaxff force field (via LAMMPS)

RMD_Digging

RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.

LAMMPS_Simulation

Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling

dlvo_lammps

LAMMPS source code that includes a DLVO force

ase-bimetall

Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles

MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

DiffusionGLS

Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.

lammps_education_gcmc_win

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.