Topic: "lammps"
lammps/lammps
Public development project of the LAMMPS MD software package
Language: C++ - Size: 762 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 2,465 - Forks: 1,811
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
Language: Python - Size: 63.5 MB - Last synced at: 4 days ago - Pushed at: 5 days ago - Stars: 1,635 - Forks: 544
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
Language: Jupyter Notebook - Size: 45.3 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 397 - Forks: 51
mrkllntschpp/lammps-tutorials
LAMMPS tutorials for Beginners
Language: Jupyter Notebook - Size: 2.71 MB - Last synced at: 7 days ago - Pushed at: about 2 years ago - Stars: 385 - Forks: 110
usnistgov/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
Language: Python - Size: 231 MB - Last synced at: 27 days ago - Pushed at: 2 months ago - Stars: 337 - Forks: 130
simongravelle/lammps-input-files
LAMMPS inputs and data files
Size: 131 MB - Last synced at: 28 days ago - Pushed at: 7 months ago - Stars: 255 - Forks: 103
jewettaij/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Language: Python - Size: 20 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 248 - Forks: 97
Colvars/colvars
Collective variables library for molecular simulation and analysis programs
Language: C++ - Size: 42.6 MB - Last synced at: about 11 hours ago - Pushed at: 3 days ago - Stars: 222 - Forks: 58
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Language: Fortran - Size: 4.63 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 216 - Forks: 74
RadonPy/RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Language: Python - Size: 4.89 MB - Last synced at: 29 days ago - Pushed at: 3 months ago - Stars: 173 - Forks: 25
paduagroup/fftool
Tool to build force field input files for molecular simulation
Language: Python - Size: 349 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 157 - Forks: 59
abelcarreras/DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
Language: Python - Size: 4.21 MB - Last synced at: 5 days ago - Pushed at: 6 months ago - Stars: 124 - Forks: 53
lammpstutorials/lammpstutorials.github.io
LAMMPS tutorials for both beginners and advanced users
Language: Shell - Size: 720 MB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 110 - Forks: 20
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
Language: Python - Size: 206 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 85 - Forks: 35
abelcarreras/phonolammps
LAMMPS interface for phonon calculations using phonopy
Language: Python - Size: 2.27 MB - Last synced at: 15 days ago - Pushed at: 8 months ago - Stars: 85 - Forks: 26
SSAGESproject/SSAGES
Software Suite for Advanced General Ensemble Simulations
Language: C++ - Size: 67.6 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 76 - Forks: 28
openforcefield/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Language: Python - Size: 6.35 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 75 - Forks: 24
ICAMS/calphy
A Python library and command line interface for automated free energy calculations
Language: Python - Size: 4.07 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 75 - Forks: 21
hsulab/GDPy
Generating Deep Potential with Python
Language: Python - Size: 52.9 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 66 - Forks: 10
elcorto/pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
Language: Python - Size: 21.9 MB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 66 - Forks: 15
chenggroup/ai2-kit
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Language: Python - Size: 8.31 MB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 62 - Forks: 13
pyscal/pyscal
Python library written in C++ for calculation of local atomic structural environment
Language: C++ - Size: 13.1 MB - Last synced at: 8 days ago - Pushed at: 8 months ago - Stars: 61 - Forks: 16
henriasv/lammps-logfile
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
Language: Python - Size: 8.96 MB - Last synced at: 19 days ago - Pushed at: about 2 months ago - Stars: 58 - Forks: 8
hernanchavezthielemann/GRO2LAM
Gromacs to Lammps simulation converter
Language: Python - Size: 2.55 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 58 - Forks: 18
andeplane/atomify
Real time molecular dynamics in the browser using LAMMPS
Language: C++ - Size: 243 MB - Last synced at: 22 days ago - Pushed at: about 2 months ago - Stars: 55 - Forks: 8
ThFriedrich/lammps_vscode
VSCODE extension for language support of LAMMPS scripts
Language: TypeScript - Size: 192 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 47 - Forks: 14
pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Language: Python - Size: 55.6 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 45 - Forks: 16
mir-group/pair_nequip_allegro
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
Language: C++ - Size: 390 KB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 41 - Forks: 8
lammpstutorials/lammpstutorials-inputs
LAMMPS input from lammpstutorials.github.io
Language: Jupyter Notebook - Size: 199 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 40 - Forks: 4
dadaoqiuzhi/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.
Language: MATLAB - Size: 20.8 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 38 - Forks: 9
pyiron/pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
Language: Python - Size: 783 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 33 - Forks: 5
leelasd/OPLSAA-DB
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
Size: 7.28 MB - Last synced at: about 1 year ago - Pushed at: almost 7 years ago - Stars: 31 - Forks: 7
GEMDAT-repos/GEMDAT
Python toolkit for molecular dynamics analysis
Language: Python - Size: 6.75 MB - Last synced at: 29 days ago - Pushed at: about 1 month ago - Stars: 30 - Forks: 4
ECP-copa/ExaMiniMD
Molecular dynamics proxy application based on Kokkos
Language: C++ - Size: 992 KB - Last synced at: 9 months ago - Pushed at: 10 months ago - Stars: 30 - Forks: 20
phanakata/ML_for_kirigami_design
Python package to model and to perform topology optimization for graphene kirigami using deep learning
Language: Jupyter Notebook - Size: 2.36 MB - Last synced at: about 1 month ago - Pushed at: over 4 years ago - Stars: 29 - Forks: 9
costrouc/dftfit
Interatomic potential creating using DFT training data.
Language: Python - Size: 26.4 MB - Last synced at: about 1 month ago - Pushed at: over 5 years ago - Stars: 28 - Forks: 9
Tingliangstu/New-Version-Spectral-decomposition-python-tools
(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.
Language: Python - Size: 9.38 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 27 - Forks: 12
sgsaenger/vipster
Visualization and editing of periodic molecular structure files.
Language: C++ - Size: 11.9 MB - Last synced at: 6 days ago - Pushed at: 26 days ago - Stars: 26 - Forks: 7
vanceeasleaf/aces
A wrapper for many computational codes of thermal conductivity
Language: Python - Size: 11.9 MB - Last synced at: 17 days ago - Pushed at: almost 3 years ago - Stars: 25 - Forks: 9
aiidaplugins/aiida-lammps
LAMMPS plugin for AiiDA
Language: Python - Size: 1.73 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 24 - Forks: 16
simongravelle/nmrformd
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
Language: Python - Size: 309 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 23 - Forks: 4
nuwan-d/LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
Language: MATLAB - Size: 969 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 23 - Forks: 17
lammps/lammps-packages
Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages
Language: Python - Size: 11.7 MB - Last synced at: 18 days ago - Pushed at: 2 months ago - Stars: 21 - Forks: 12
simongravelle/PEGgenerator
Generate PEG topology for GROMACS and LAMMPS
Language: Jupyter Notebook - Size: 511 KB - Last synced at: 21 days ago - Pushed at: 9 months ago - Stars: 21 - Forks: 6
N720720/lindemann
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
Language: Python - Size: 20.5 MB - Last synced at: 18 days ago - Pushed at: 11 months ago - Stars: 21 - Forks: 6
ECP-copa/CabanaMD
Molecular dynamics proxy application based on Cabana
Language: C++ - Size: 1.85 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 20 - Forks: 14
nuwan-d/polymer_metal_interface
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
Language: Python - Size: 1.07 MB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 20 - Forks: 11
lammpstutorials/lammpstutorials-article
LAMMPS tutorials for both beginners and advanced users: the article
Language: Jupyter Notebook - Size: 125 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 19 - Forks: 0
simongravelle/atb2lammps
Convert files from the ATB repository to LAMMPS format
Language: Python - Size: 21.2 MB - Last synced at: 21 days ago - Pushed at: 7 months ago - Stars: 19 - Forks: 5
anyuzx/Lammps_brownian
custom LAMMPS fix used for Brownian Dynamics Simulation (Overdamped Langevin)
Language: C++ - Size: 131 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 18 - Forks: 11
nuwan-d/graphene_tensile_test
LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample
Language: MATLAB - Size: 230 KB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 18 - Forks: 13
HECBioSim/Longbow
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
Language: Python - Size: 7.99 MB - Last synced at: 26 days ago - Pushed at: about 2 months ago - Stars: 17 - Forks: 3
m3g/ComplexMixtures.jl
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Language: Julia - Size: 59.8 MB - Last synced at: 16 days ago - Pushed at: 2 months ago - Stars: 17 - Forks: 3
simongravelle/GOMC-inputs
Input script for Monte Carlo (GCMC) simulations
Language: Jupyter Notebook - Size: 12.9 MB - Last synced at: 21 days ago - Pushed at: 8 months ago - Stars: 17 - Forks: 0
pyiron/pyiron_meltingpoint Fork of lfzhu-phys/Melting
A fully automated approach to determine the melting temperature of crystalline materials
Language: Jupyter Notebook - Size: 310 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 17 - Forks: 10
simongravelle/how-to-lammps
How-to perform LAMMPS simulations
Language: Jupyter Notebook - Size: 71 MB - Last synced at: 21 days ago - Pushed at: over 1 year ago - Stars: 14 - Forks: 3
HidekiMori-CIT/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.
Language: Jupyter Notebook - Size: 1020 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 14 - Forks: 5
atoms-ufrj/playmol
Playmol is a(nother) software for building molecular models
Language: Fortran - Size: 1.78 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 14 - Forks: 5
UCL-CCS/SCEMa
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
Language: C++ - Size: 4.45 MB - Last synced at: 12 months ago - Pushed at: about 3 years ago - Stars: 14 - Forks: 7
stefanbringuier/ORB-LAMMPS-PATCH 📦
Adds Orb Model functionality to LAMMPS via Python wrapping
Language: C++ - Size: 77.1 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 13 - Forks: 0
LLNL/USER-EPH
LAMMPS extension to capture electron-ion interaction. This is a mirror of https://gitlab.com/artuuuro/USER-EPH.
Language: C++ - Size: 6.13 MB - Last synced at: 11 days ago - Pushed at: about 1 month ago - Stars: 13 - Forks: 7
lorenzo-rovigatti/tacoxDNA
A collection of tools for DNA modelling
Language: Mathematica - Size: 2.53 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 13 - Forks: 15
lammps/lammps-testing
Collection of regression tests for LAMMPS MD code
Language: Roff - Size: 53.7 MB - Last synced at: 22 days ago - Pushed at: 23 days ago - Stars: 11 - Forks: 14
molmd/mdproptools
A Python package for LAMMPS analysis tools
Language: Python - Size: 68.2 MB - Last synced at: 28 days ago - Pushed at: about 1 month ago - Stars: 11 - Forks: 2
kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
Language: Perl - Size: 21.3 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 1
Compizfox/MDBrushAnalysis
Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of polymer brushes in equilibrium with solvent vapours.
Language: Python - Size: 95.7 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 10 - Forks: 4
AlexGabourie/thermo
GPUMD and LAMMPS helper functions for thermal computations
Language: Python - Size: 7.08 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 10 - Forks: 5
nuwan-d/MD_model_JAM-21-1174
Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).
Language: MATLAB - Size: 146 KB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 9 - Forks: 6
mphowardlab/lammpsio
Python tools for working with LAMMPS files
Language: Python - Size: 126 KB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 8 - Forks: 2
simongravelle/publication-data
Data and scripts from recent publications
Language: Jupyter Notebook - Size: 102 MB - Last synced at: 21 days ago - Pushed at: about 1 month ago - Stars: 8 - Forks: 0
lammpstutorials/lammpstutorials-ebook 📦
LAMMPS tutorials for both beginners and advanced users: the ebook
Language: Python - Size: 247 MB - Last synced at: 2 months ago - Pushed at: 11 months ago - Stars: 8 - Forks: 1
lammps/lammps-plugins
Collection of LAMMPS plugins
Language: C++ - Size: 656 KB - Last synced at: 18 days ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 5
Matgenix/atomate2-lammps 📦
An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
Language: Python - Size: 42 KB - Last synced at: 11 months ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 1
DiscreteLogarithm/Smoothed-Dissipative-Particle-Dynamics
An isothermal implementation of Smoothed Dissipative Particle Dynamics for LAMMPS
Language: C++ - Size: 189 KB - Last synced at: over 1 year ago - Pushed at: over 6 years ago - Stars: 8 - Forks: 2
simphony/simphony-lammps 📦
The LAMMPS engine-wrapper for the SimPhoNy framework
Language: Python - Size: 479 KB - Last synced at: about 1 year ago - Pushed at: over 7 years ago - Stars: 8 - Forks: 0
MDAnalysis/imd-workshop-2024
Materials for the virtual 2024 MDAnalysis IMD streaming workshop.
Language: Jupyter Notebook - Size: 25.5 MB - Last synced at: about 11 hours ago - Pushed at: 5 months ago - Stars: 7 - Forks: 1
evenmn/lammps-simulator
Python package for launching LAMMPS simulations
Language: Python - Size: 2.89 MB - Last synced at: 18 days ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 4
rytheranderson/cif2lammps
For the conversion of crystal systems (as cifs) to LAMMPS inputs
Language: Python - Size: 969 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 7 - Forks: 3
genchik1/Aluminum-crystal-melting-in-LAMMPS
:snowflake: Aluminum crystal melting in LAMMPS
Language: Python - Size: 24.9 MB - Last synced at: about 2 years ago - Pushed at: over 7 years ago - Stars: 7 - Forks: 2
simongravelle/gallery
Molecular art
Language: Jupyter Notebook - Size: 114 MB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 6 - Forks: 0
evenmn/generate-parameter-files
Python repository for generating molecular potential files for LAMMPS.
Language: Python - Size: 2.66 MB - Last synced at: 24 days ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 5
run-towards-the-future/LAMMPS-LMFF
LAMMPS is one of the most popular Molecular Dynamic (MD) packages and is widely used in the field of physics, chemistry and materials simulation. Layered Materials Force Field (LMFF) is our expansion of the LAMMPS potential function based on the Tersoff potential and inter-layer potential (ILP) in LAMMPS. LMFF is designed to study layered materials such as graphene and boron hexanitride. It is universal and does not depend on any platform. We have also carried out a series of optimizations on LMFF and the optimization work is carried out on the new generation of Sunway supercomputer, called SWLMFF. Experiments show that our implementation is efficient, scalable and portable.
Language: C++ - Size: 7.88 MB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 6 - Forks: 0
wesbarnett/dcdfort 📦
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
Language: Fortran - Size: 50.7 MB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 5
openkim/kim-property
KIM-PROPERTY utility module
Language: Python - Size: 521 KB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 5 - Forks: 3
FPhilippi/prealpha
Tool to extract information from molecular dynamics trajectories
Language: Fortran - Size: 54.1 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 5 - Forks: 1
yzhang951/MD-utility
Examples and utilities for molecular dynamics simulations
Language: C++ - Size: 156 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 5 - Forks: 2
simongravelle/MDAnalysis-tutorial
Perform post-mortem analysis using Python and MDAnalysis
Language: Jupyter Notebook - Size: 25.7 MB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 5 - Forks: 0
davidefiocco/phd-thesis
Sources, data and code related to my PhD dissertation at EPFL (computer simulations of deformation of materials)
Language: POV-Ray SDL - Size: 97.1 MB - Last synced at: about 2 months ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 3
chaithanyak4796/lammps-chai
The "29 Sep 2021 - Update 3" repo was cloned and the reaxFF-CHON-2019 potential has been incorporated in this repo, since the force field is not available in LAMMPS and its implementation required some changes to the energy and force descriptions.
Language: C++ - Size: 108 MB - Last synced at: 4 months ago - Pushed at: about 3 years ago - Stars: 5 - Forks: 0
kevinwhitham/lammps_helper
Python code to help with input/output from the molecular dynamics package LAMMPS.
Language: Python - Size: 1.15 MB - Last synced at: 10 days ago - Pushed at: over 4 years ago - Stars: 5 - Forks: 0
nuwan-d/polymer_chain
LAMMPS files to simulate a small polyurethane chain
Language: Python - Size: 4.21 MB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 5 - Forks: 0
teomotun/LAMMPS-Water-Methanol-Simulation
Molecular Dynamics Simulation of Water-Methanol Mixture to determine physical properties like self-diffusion coefficient, density and shear viscosity for a system consisting of 216 molecules of water and 216 molecules of methanol
Language: Python - Size: 2.45 MB - Last synced at: about 2 years ago - Pushed at: about 5 years ago - Stars: 5 - Forks: 0
SINGROUP/lammpser
Bottom-up topology maker for LAMMPS
Language: Python - Size: 25.4 KB - Last synced at: about 1 year ago - Pushed at: about 8 years ago - Stars: 5 - Forks: 0
pyiron/atomistics
Interfaces for atomistic simulation codes and workflows
Language: Jupyter Notebook - Size: 4.6 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 4 - Forks: 4
simongravelle/thematic-school-soft-nanosciences-2023
LAMMPS simulations used during the 2023 thematic school
Size: 10.3 MB - Last synced at: 3 months ago - Pushed at: 9 months ago - Stars: 4 - Forks: 0
simongravelle/bash-tutorial
Efficiently handle multiple simulations using bash
Language: Shell - Size: 13.3 MB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 4 - Forks: 0
pythonpanda2/AL4GAP_JCP
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
Language: Python - Size: 19.6 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 0
bresmegroup/Atomistic_Nodal_Approach_Nanoparticles
Python Code for Processing LAMMPS Data generated for two data types: LAMMPS trajectory file and LAMMPS dump files. Subsequently, the code involves post-processing of the data to give interfacial heat flux, temperature discontinuity and ultimately interfacial conductance using the atomistic nodal approach. Pythode code is also presented as a workflow to illustrate the process of obtaining interfacial thermal conductance in the 'cube.ipynb' file.
Language: Jupyter Notebook - Size: 5.53 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 2
nuwan-d/md_impact_tests
Contains the model used for impact simulations in the article Dewapriya and Miller, Comput. Mater. Sci., Vol. 195, 110504 (2021).
Language: MATLAB - Size: 157 KB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 6
pyiron/potentials-workshop-2021
Workshop - workflows for atomistic simulation (10-12 March 2021)
Language: Jupyter Notebook - Size: 42.6 MB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 1