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17 search results found

3dmol.js ⭐ 720

WebGL accelerated JavaScript molecular graphics library

Psi4numpy ⭐ 306

Combining Psi4 and Numpy for education and development.

Variational Autoencoder for Dimensionality Reduction of Time-Series

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Dealing with slabs for first principles calculations of surfaces

Elementembeddings ⭐ 23

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

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

Chemgymrl ⭐ 16

Teaching Utility for Classical Atomistic Simulation.

Asapdiscovery ⭐ 15

Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

Moleculardynamics ⭐ 14

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

Advanced_jobflow_tutorial ⭐ 13

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

Tf_metadynamics ⭐ 8

Using neural networks for enhanced sampling in computational biophysics

Reac Space Exp ⭐ 7

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

Overreact Guide ⭐ 6

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

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