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18s191

Course 18.S191 at MIT, Spring 2021 - Introduction to computational thinking with Julia:

a-cfd-tutorial-in-julia

ab-initio-thermodynamics-of-water

“Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

aml

A... M... L...

anal_vmd

for md analysis.

awesome-ebm

Collecting research materials on EBM/EBL (Energy Based Models, Energy Based Learning)

bachelor_thesis

bash-for-mdengines

for hand-free installation of simulation software

biopandas

Working with molecular structures in pandas DataFrames

bubblenet

A novel deep learning architecture for inferring bubble dynamics with physics-informed neural networks

cgmd

chem101.6

chineselatextemplate

中文的Latex模板，适合课程论文，笔记，报告什么的。

clustering-nps

confined-water-analysis

Scripts to analyse MD trajectories of pure water as well as confined in nanotubes or by flat sheets (graphene, hBN)

convert_structure_file_lammps-vasp

cs_study_plan

一份硬核(hardcore)计算机科学CS自学计划，偏向软件工程和系统架构方向

csh4lmp

The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被60多个国家的400多所大学用于教学。

deepmd-kit

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

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dylightful

MSM models on Dynophores

fastmbar

A fast solver for large scale MBAR/UWHAM equations

fidelflow

a kinetics explorer

generate-parameter-files

Python repository for generating molecular potential files for LAMMPS.

hybridporousinterfoam

OpenFOAM solver for performing single- and two-phase flow simulations on hybrid-scale porous media.

hydrogen-bond-interaction-calculations-for-gromacs-md-simulations

Program to calculate hydrogen bond interactions in MD simulations in Gromacs 5.x or higher, for any system, independent of the Atomistic Force-filed used.

interfaceff2gro

A python script to prepare GROMACS input files using INTERFACE forcefield

interfacial-water-structure-code

Water structure code and analysis scripts

introduction_to_julia_tutorials

These are the jupyter notebooks used for intro tutorials to teach Julia