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aenet-lammps

This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural network (ANN) potential parameter file of BCC iron.

allm

ALLM: Active Learning for Accelerated Design of Layered Materials

aluminum-crystal-melting-in-lammps

Aluminum crystal melting in LAMMPS

ann

atomify-lammps-examples

All code / data for Atomify server

atomsim_lammps

Evaluation of elastic constants of copper in the fcc configuration

aztotmd

molecular dynamics with non-constant force field, temperature-dependent force-field and radiative thermostat

bpipmds

Best Practices for Computing Interfacial Properties from Molecular Dynamics Simulations

calva

A Package to Hand VASP output File

cnt-builder

Simple CNT builder in python for LAMMPS

cohesive_energy

cohesive_energy-1

This is a tutorial to rum LAMMPS simulation to calculate cohesive energy of nickel using eam potential.

colvars

Collective variables module for molecular simulation and analysis programs

compmatscitools

A collection of tools meant to make various tasks easier when doing computational materials science focused on LAMMPS

compute-tolman-length-4-solid-liquid-interfaces

The LAMMPS input files and data analysis scripts used in the paper "Communication: Computing the Tolman length for solid-liquid interfaces"

copper-compression-meam

crack-propagation---3d-

Crack propagation simulation in 3D lattice - FCC - Ni lattice

cu-clusters

Cu clusters obatained from Deep learning based global optimization

deepmd-kit

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

dft_data_al

Machine Learning Potential fitting over a DFT data of Aluminum

diffusion_sample

LAMMPSを使った拡散現象の計算サンプル

dislocmmc

Dislocation evolution Monte Carlo simulation for graphitic systems employing the AIREBO potential with LAMMPS

elatools

ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

energy_vs_lattice_const

fecr

A simple LAMMPS isothermal ageing test with the FeCr.cdeam potential file

free-end-neb

Codes to use free-end NEB (Nudged Elastic Bands) in LAMMPS

gb-dislocation-interaction-lammps

Repository for the bicrystal simulations in LAMMPS used to study GB-Dislocation interaction in FCC and BCC metals

graphene_tensile_test

LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample

intrinsic-stacking-fault-energy

LAMMPS code for stacking fault energy calculation

ipmcsmd

Molecular dynamics simulations of ionic polymer metal composites (IPMCs)