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argon_tc_gk

arl_transire

combo

COMmon Bayesian Optimization

combo0

(AAAI' 20) A Python Toolbox for Machine Learning Model Combination

draw-elephant

很久以前写的……冯诺依曼的四个参数画大象，再加一个参数鼻子还能动

giftbte

An efficient deterministic solver for phonon BTE

gpumd

Graphics Processing Units Molecular Dynamics

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

lammps_examples

Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

negf

Non-equilibrium green's function method

nep_cpu

CPU version of NEP

new-version-spectral-decomposition-python-tools

(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.

packmol

Packmol - Initial configurations for molecular dynamics simulations

phnegf

Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations

phonolammps

LAMMPS interface for phonon calculations using phonopy

phonon-sed

Python codes to calculate phonon spectral energy density from LAMMPS velocity data.

phonon-transmission

Harmonic phonon transmission calculations from molecular dynamics trajectories

phonon-vibration-viewer

Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)

phononmodes

Python class to read in, store, and analyze phonon eigenvalues and eigenvectors.

ppr-phonon-participation-ratio

Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and delocalization.

pysed

To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.

thermaltools

LAMMPS plugins for thermal conductivity and density of states calculation

unitcell

Class to create and manipulate crystal unit cell data.