chem-william Goto Github PK
Name: William
Type: User
Name: William
Type: User
A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport
Implementation of Biot-Savart law
Find the nodal plane of a helical molecular orbital
4th-order accurate gradient of 3-dimensional scalar function
A small script to fit a helix to a set of data points
a temporary fork of softwarecarpentry/hpc-novice
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
Anharmonic Lattice Dynamics
Public development project of the LAMMPS MD software package
Graph-based genetic algorithm
Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen
Python version of the modified Seminario method code
Streamlit app to visualize break-junction experiments
CPU version of NEP
Scripts to reproduce the results of the paper "XXX"
Scripts for the paper "Making the Most of Nothing: One-class Classification for Single-molecule Transport Studies"
openbabel bindings for Rust
A collection of utility scripts for a bunch of quantum chemistry programs. Maybe it's useful for other people?
A tool to help see which jobs has been running since the last session
A small program to list finished jobs on a SLURM queue system
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Scripts for the paper "Trusting our Machines: Validating Machine Learning Models in Molecular Electronics"
Semiempirical Extended Tight-Binding Program Package
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.