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automd.py

An asistant for automating your molecular dynamics

batlab-software-python

Python Library and example command line interface script to interact with a pool of Batlabs over USB.

cnn-astlstm

Code for paper "An end-to-end neural network framework for SOH estimation and RUL prediction of lithium battery"

comd

This package runs collective molecular dynamics simulations, where collective motions from anisotropic network model normal mode analysis drive all-atom dynamics through targeted molecular dynamics simulations and energy minimization

compfizz

Computational physics exercises following Jos Thijssen's 'Computational Physics' text book.

compphy

Computational physics in Python - https://github.com/rajeshrinet/compPhy

computational-physics-final

Simulating a three-body orbit of the Earth-Moon-Sun system using the Euler-Cromer method.

dalton

Molecular Dynamics in Python

dem_project

This code is based on LIGGGHT3.2.1p version. Copyright goes to DCS Computing Gmbh, Linz, Austria

dft-learning

《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

dmftwdft3

A framework to treat strongly correlated materials using beyond-DFT methods

dynamics

Simple classical molecular dynamics code using custom potentials

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

essentialmath

fea-neb

Free End Adaptive Nudged Elastic Band method for locating transition states in minimum energy path calculation

femto-research

Codes for femtosecond laser interaction research

gpaw

hermes

Structural analysis tool for normal modes distortion

ibm_curso-3

ipmcsmd

Molecular dynamics simulations of ionic polymer metal composites (IPMCs)

ipython-molecular-dynamics

Simple Molecular Dynamics Simulation and Analysis using iPython

ising

ising-monte-carlo

Statistical Mechanics 2D Ising Model Simulations

lammpscn

lattice_dynamics

learn-fireside

lectures

linear_algebra_with_python

Lecture Notes for Linear Algebra Featuring Python

lj-argon

A molecular dynamics simulation of liquid argon using a Lennard-Jones potential.

lj_fluid_md

A simple molecular dynamics for LJ potential fluid, as a course project