nsherck Goto Github PK

aa-md_polymer

cgpotential

cgsweep

Code for running the sim package

chem-prop-pred

Repository for predicting conductivities through Arrhenious parameters for polymer electrolytes.

colloidphasediagrams

Scripts for generating colloidal phase diagrams from GCMC simulations

gaussianbasissets

gitintroalex

grea

Source codes of Graph Rationalization with Environment-based Augmentations

ml

mtl_chiparameter

Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters

multigaussainrpa

Numerical scripts for solving RPA/perturbation equations for the multiGaussian model in polyFTS

phasediagramfromperturbationtheory

Generates phase diagram for polymers using perturbation theory to calculate pressure and chemical potentials

pmfcolcol

Updated Version of the pythonColCol Repository

polyftsgibbswrapper

Wrapper for field-theoretic simulations using polyFTS

potential-mean-force-colloid-colloid

pressureforcematching

prism

pythongsde

Ground State Dominance Extended

pythonidchain

pythonlqm

pythonLQM is a set of tools based on the linear-quadratic model of cell survival.

pythonstatstandalone

reactionratefitting

Input a mechanistic model and search for the optimum reaction rates

scout

Tools for Systematic COarse-graining UTility Project

scoutff

sft-logc-prediction

Python code accompanying the academic paper on the prediction of the SFT-log(c) profile for surfactants in water

solvbert

This is the code for "SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes" paper. The preprint of this paper can be found in ChemRxiv with https://doi.org/10.26434/chemrxiv-2022-0hl5p

trajparse