cfarm6

3rd_workshop_advanced_sampling

Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

activeLearningPFASLinear

Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

bks-silica

Simulations of BKS silica in LAMMPS

bond_graph_elements

BondGraphPictures

ccs-prediction

Evaluating the generalizability of graph neural networks for predicting collision cross section

ContinuumMechanicsBase.jl

Definition of basic tensors for continuum mechanics calculations

Hyperelastics.jl

Hyperelastic Material modelling with support for Automatic Differentiation

cfarm6/3rd_workshop_advanced_sampling

Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling

cfarm6/activeLearningPFASLinear

Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water

cfarm6/alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

cfarm6/BondGraphPictures

cfarm6/ccs-prediction

Evaluating the generalizability of graph neural networks for predicting collision cross section

cfarm6/cfarm6.github.io

cfarm6/chemiscope

An interactive structure/property explorer for materials and molecules

cfarm6/ChemTSv2

Refined and extended version of ChemTS

cfarm6/crs_demo

cfarm6/diff_pd_public

cfarm6/PlotlyLight.jl

Plotly.js 🤝 Julia

cfarm6/cv

cfarm6/DielectricSpectroscopyTheory

cfarm6/ENGR705_Research_Paper

cfarm6/graff-ms

Efficiently predicting high resolution mass spectra with graph neural networks

cfarm6/hero_common

This project contributes to an open source ROS-based framework for swarm robotics. We propose an low cost, high availability swarm system that could be printed and assembled multiple times without special knowledge or hardware skills.

cfarm6/isicle

In silico chemical library engine for high-accuracy chemical property prediction

cfarm6/MassBank-data

Official repository of open data MassBank records

cfarm6/matrixcalc

MIT IAP short course: Matrix Calculus for Machine Learning and Beyond

cfarm6/ModFlow

cfarm6/ms-pred

Predicting tandem mass spectra from molecules

cfarm6/mudiff

cfarm6/parse-pdb

A small utility for parsing PDB files into useable JSON

cfarm6/PFAScreen

PFAScreen is an open-source Python based non-target screening software tool to prioritize potential PFAS features in raw data from LC- or GC-HRMS measurements with a simple GUI. It uses several prioritization techniques such as the MD/C-m/C approach, KMD analysis, and fragment mass differences and diagnostic fragments in the MS2 data.

cfarm6/PlutoSliderServer.jl

Web server to run just the `@bind` parts of a Pluto.jl notebook

cfarm6/pubchemqc_b3lyp_pm6

Scrips for pubchemqc_b3lyp_pm6 just for reference.

cfarm6/PyVibMS

A PyMOL plugin for visualizing vibrations in molecules and solids

cfarm6/RDKitMinimalLib.jl

RDKitMinimalLib wrapper for the Julia programming language

cfarm6/SmartManufacturingResearchWeek2022

cfarm6/Templates