jthorton Goto Github PK
Name: Josh Horton
Type: User
Company: @cole-group
Bio: PDRA in the cole-group at Newcastle University.
Location: Newcastle University
Name: Josh Horton
Type: User
Company: @cole-group
Bio: PDRA in the cole-group at Newcastle University.
Location: Newcastle University
Atoms In Molecules Neural Network Potential
Bespoke force field parameter fitting
Progress from the OpenMM-MACE hackathon
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
A conda-smithy repository for de-forcefields.
Optimize classical force field parameters against reference data
Experimental fits of a double expoential force field.
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Elaborations for the XChem fragment hits against EV A71 2A protease using FEGrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
Training and testing datasets for the development of transerable force fields for molecular mechanics.
Systematic force field optimization.
Geometry optimization code that includes the TRIC coordinate system
Gradient based analysis of force field optimizations.
grand unified free energy by OpenFE
MACE-OFF23 models
Calculating Modified Seminario Method Bond and Angle parameters from QCArchive
A playground for applying graph convolutional networks to molecules.
A conda-smithy repository for nagl.
Testing out GCNN for charge and volume prediction
The Open Free Energy toolkit
A conda-smithy repository for openff-bespokefit.
A physical property evaluation toolkit from the Open Forcefield Consortium.
A conda-smithy repository for openff-qcsubmit.
High level API for using machine learning models in OpenMM simulations
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Interactive plotting of data annotated with molecule structures.
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.