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23 search results found

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Packmol ⭐ 174

Packmol - Initial configurations for molecular dynamics simulations

Chemlab ⭐ 173

The chemistry library you were waiting for

Pytorch differentiable molecular dynamics

Molecular Design Toolkit ⭐ 131

Notebook-integrated tools for molecular simulation and visualization

Molecular dynamics simulation software

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Monte Carlo and Molecular Dynamics Simulation Package

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

Pycontact ⭐ 34

Analysis of non-covalent interactions in MD trajectories

Mddatasetbuilder ⭐ 34

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

Atoms In Molecules Neural Network Potential

Massively parallel hybrid particle-field molecular dynamics in Python.

Teaching Utility for Classical Atomistic Simulation.

Complexmixtures.jl ⭐ 12

Package to perform minimum-distance distribution analyses of complex solute-solvent interactions

Md Alaninedipeptide ⭐ 11

Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

SAPT energy calculator built using MDAnalysis and Psi4

Pymembrane ⭐ 8

Advanced Coarse-Grained Membrane Simulation

RPMD and rate constant calculations on black-box potential energy surfaces

Coulombgalore ⭐ 7

C++ Library for Electrostatics

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

Related Searches

Python Chemistry (483)

Python Molecular Dynamics (230)

Quantum Chemistry (176)

Molecule Chemistry (146)

Physics Chemistry (117)

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