Top 3 atomistic-simulation Open-Source Projects

awesome-python-chemistry

2 1,026 4.9

A curated list of Python packages related to chemistry
xtb

3 525 8.3 Fortran

Semiempirical Extended Tight-Binding Program Package

Project mention: Coordination chemistry simulations | /r/comp_chem | 2023-05-18

Have you tried using GFN2-xTB (https://github.com/grimme-lab/xtb)? It is essentially the fastest method you could use, after forcefields, but is designed as general-purpose tool. I haven't tested it with Zn, but it's worth a try.

InfluxDB

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Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.
Quantum_Espresso_Colab

1 6 6.0 Jupyter Notebook

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Project mention: Quantum Espresso on Google Colaboratory (Colab) | /r/MaterialsScience | 2023-06-10

I'd like to share an example Colab notebook to show how to use atomistic modeling software Quantum Espresso (QE) on Google Colaboratory.

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).