rlaplaza

figshare-doi-badge

testing badge inclusion in readme

cc4s

Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s

Bayesian-Illumination

Bayesian Illumination is an accelerated generative model for optimization of small molecules.

linkedin-skill-assessments-quizzes

Full reference of LinkedIn answers 2023 for skill assessments (aws-lambda, rest-api, javascript, react, git, html, jquery, mongodb, java, Go, python, machine-learning, power-point) linkedin excel test lösungen, linkedin machine learning test LinkedIn test questions and answers

libconeangle

Library for calculating exact ligand cone angles

test-drive

The simple testing framework

pykinetic

Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an intermediate layer between the user and the mathematical model that is then simulated to obtain the kinetic data. It provides a python-based API as well as command-line scripts for generating the model.

UVeh-Vis

Python script for UV-VIs plotting of Qchem output files

xyz2mol

Converts an xyz file to an RDKit mol object

gdis

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures

pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

ml_molsim

Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)

bioicons

A library of free open source icons for science illustrations in biology and chemistry

coapy

A Python package to generate collaborator info for NSF COA forms

torchani

Accurate Neural Network Potential on PyTorch

AIMNet2

gt4sd-core

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

JointMDS

Official implementation of Joint Multidimensional Scaling

VennABERS

Fast implementation of Venn-ABERS probabilistic predictors

MAPIE

A scikit-learn-compatible module to estimate prediction intervals and control risks based on conformal predictions.

mecpro

Python mimium energy crossing point program

reaction-network

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).

icons-for-chemists

NaviCat

A platform for catalyst discovery

e3_diffusion_for_molecules

DreamBerd

perfect programming language

flexible-slurm-plugin

Customized plugin interfacing Covalent with Slurm

awesome-chemical-engineering-education

A curated list of online chemical engineering education resources

CPMD

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

Advanced_Jobflow_Tutorial

This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science