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Search results for python computational chemistry

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127 search results found

autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

Plots absorption spectra from from ORCA output files

Vasp Tools ⭐ 8

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

A fully featured ASE calculator for xTB

Multi-Atom Structure/Selection Toolkit with Interaction Capabilities

Compute, store, and analyze manuscript-scale data for computational chemistry and biology

Scripts to prepare and analyze molecular dynamics simulations

Python tools for localizing normal modes

Pyresponse ⭐ 8

Molecular frequency-dependent response properties for arbitrary operators

Create, use, and analyze machine learning potentials within the many-body expansion framework.

Alvadescpy ⭐ 7

A Python wrapper for alvaDesc software

pDynamo-based toolkit for protonation state calculations in proteins

Aiida Orca ⭐ 7

AiiDA Plugin for ORCA

Personal_scripts ⭐ 7

Personal scripts, mostly for computational chemistry analysis.

Vasp Mxenes ⭐ 7

Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."

Reac Space Exp ⭐ 7

A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.

Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties

Statistical analysis tool to help identify molecular substructures that promote target properties.

Soprano - a Python library to crack crystals!

MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins

Overreact Guide ⭐ 6

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

Ofdft_normalizing Flows ⭐ 6

Nomalizing flows for orbita-free DFT

Two.avogadro.cc ⭐ 5

Documentation and development website for Avogadro2

Molextract ⭐ 5

Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

Nanome Lib ⭐ 5

Nanome Lib - Python API for Nanome Plugins

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101-127 of 127 search results

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