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203 search results found

Elementembeddings ⭐ 23

Python package to interact with high-dimensional representations of the chemical elements

Python library for numerical (molecular) integration, interpolation, and differentiation.

A framework for rapidly mining structural information from the Protein Data Bank

Library for dealing with computational chemistry files

Python package to analyse the structural dynamics of perovskites

QuAcK: a software for emerging quantum electronic structure methods

fast functionalisation of molecules

A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.

Qcmaquis ⭐ 20

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

GaudiMM: A modular optimization platform for molecular design

3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)

Qmcchem2 ⭐ 19

QMC=Chem version 2

Python program for aggregation and reaction

Screenlamp ⭐ 18

screenlamp is a Python toolkit for hypothesis-driven virtual screening

QPTUNA: QSAR model building with the optuna framework

Ase Espresso ⭐ 17

ase interface for Quantum Espresso

Chemgymrl ⭐ 16

A PyMOL plugin for visualizing vibrations in molecules and solids

Lmodea Nano ⭐ 16

calculate chemical bond strength in solids, surfaces and molecules

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

Teaching Utility for Classical Atomistic Simulation.

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Exatomic ⭐ 15

A unified platform for theoretical and computational chemists

🎉Simple restricted Hartree-Fock code in Python

Asapdiscovery ⭐ 15

Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

Transfrormation between Cartesian coordinates and redundant internal coordinates

Pygromostools ⭐ 15

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

Moleculardynamics ⭐ 14

Simple Molecular Dynamics code for Discovery-Driven approach to real gas properties.

Chimes_calculator ⭐ 14

Tools to interface ChIMES with various external codes.

Threecees ⭐ 14

Conversational Computational Chemistry

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

📝✨ Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io

Mctc Lib ⭐ 14

Modular computation tool chain library

Advanced_jobflow_tutorial ⭐ 13

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

Command line interface for MDAnalysis

Octadist ⭐ 13

A tool for calculating distortion parameters in coordination complexes.

Donostia Natural Orbital Functional Software

Multicharge ⭐ 12

Electronegativity equilibration model for atomic partial charges

Pnictogen ⭐ 12

A Python library and a command-line tool that creates input files for computational chemistry packages

QSPR-based machine learning for fuel property prediction

Turbomoleio ⭐ 12

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

Python package to simulate differential absorption of crystals from first principles

Implementation of the Reference Interaction-Site Model (RISM) equation

Bicrystal ⭐ 11

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

A Python module for scripting with Q-Chem

Moleview ⭐ 11

MoleView: A Fast and lightweight plug-in for 3D molecular visualization

Solvent accessible surface area calculation

High-throughput molecular docking with multiple targets and ligands using Vina series engines

metallocage construction and binding affinity calculations

Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web)

The core of the SEAMM environment and graphical interface.

energetic sorting of conformer rotamer ensembles

TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a tool to explore complex multimolecular conformational space fast and systematically, and yield a series of starting points for higher-level calculations.

Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles

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

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Plots absorption spectra from from ORCA output files

sTDA-xTB Hamiltonian for ground state

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

Vibrations ⭐ 9

Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy

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

Scripts to prepare and analyze molecular dynamics simulations

Pyresponse ⭐ 8

Molecular frequency-dependent response properties for arbitrary operators

Tf_metadynamics ⭐ 8

Using neural networks for enhanced sampling in computational biophysics

Python tools for localizing normal modes

eXternal OPTimizer for quantum chemistry

Multi-Atom Structure/Selection Toolkit with Interaction Capabilities

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

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

Vasp Mxenes ⭐ 7

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

Aiida Orca ⭐ 7

AiiDA Plugin for ORCA

Hartree Fock ⭐ 7

Solution of Hartree-Fock equations within Pople's STO-3G basis set

Personal_scripts ⭐ 7

Personal scripts, mostly for computational chemistry analysis.

Reac Space Exp ⭐ 7

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

Fast and easy fingerprints computation of atomic and molecular systems for machine learning studies.

pDynamo-based toolkit for protonation state calculations in proteins

Alvadescpy ⭐ 7

A Python wrapper for alvaDesc software

Richmol is for variational simulations of molecular nuclear motion dynamics in fields

Livecomsjournal.github.io ⭐ 6

Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)

Scaks Hub ⭐ 6

SCAKS-Hub: A flask-powered web app for micro-kinetics analysis

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

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

Ofdft_normalizing Flows ⭐ 6

Nomalizing flows for orbita-free DFT

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

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!

Tools For G09.bash ⭐ 6

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.

Overreact Guide ⭐ 6

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

Utilities ⭐ 6

Tools For G16.bash ⭐ 6

A collection of tools for the help with Gaussian 16.

An extended variant of idock which was originally developed by @HongjianLi.

Given the 2-RDM matrix in primitives and the gaussian primitives basis, RHO2_OPS can compute Intracule, Extracule, and Total Position Spread.

Two.avogadro.cc ⭐ 5

Documentation and development website for Avogadro2

Nanome Lib ⭐ 5

Nanome Lib - Python API for Nanome Plugins

Ringsstatisticsmatter.jl ⭐ 5

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

101-200 of 203 search results

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