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amlearn

Machine Learning Package Targeted for Amorphous Materials.

colvars

Collective variables module for molecular simulation and analysis programs

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

delaunay_triangulation

My own implementation of a Delaunay triangulation and Voronoi partition in Python applied to images.

dsf

Python scripts to calculate current time correlation functions to study vibrational landscapes, i. e. phonons in 2D soft materials

dynamics-calulations

ee_lammps

Allows the execution of free energy expanded ensemble simulations using LAMMPS as a molecular dynamics integrator.

extending-and-modifying-lammps-writing-your-own-source-code

Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt

feon

Feon is a python-based finite element analysis (FEA,FEM) framework for education and research purpose!

freeenergylammps

Examples demonstrating how to reproduce the results in the paper.

keras-tcn

Keras Temporal Convolutional Network.

lammpscn

learncgal

learn cgal by demo

molsims_delaunay

This program is designed to perform 3D Periodic Delaunay Triangulations for LAMMPS molecular simulation input files containing many frames.

ovito

phonolammps

LAMMPS interface for phonon calculations using phonopy

pylat

pynamic-structure-factor

python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parallelism over Q-points.

pyvoro

2D and 3D Voronoi tessellations: a python entry point for the voro++ library

rigidpy

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

scalapy

Use the world of Python from the comfort of Scala!

scalapy-1

A python wrapper around ScaLAPACK

scihubeva

A Cross Platform Sci-Hub GUI Application

svm

用Python实现SVM多分类器

tess

Python bindings to the voro++ library.

thermoanalysis

Stand-alone thermochemistry in python for ORCA and Gaussian.

toolchest

website_awesome

My personal collected website for everyday work or life. Keep updating.

wt-medad