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GitHub / lucasboistay / molecular_dynamics
This project involves utilizing results from ab initio molecular dynamics simulations to develop a model capable of predicting the energy associated with specific molecular configurations. It leverages two datasets of configurations and energies for different molecules : Zundel ion (H2O-H-H2O) and Molybdenum-Sulfur aggregate (Mo2S4).
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lucasboistay%2Fmolecular_dynamics
Stars: 1
Forks: 0
Open Issues: 0
License: mit
Language: Jupyter Notebook
Repo Size: 29.8 MB
Dependencies:
2
Created: 7 months ago
Updated: 6 months ago
Last pushed: 5 months ago
Last synced: 5 months ago
Topics: ai, coulomb-matrix, data-analysis, data-science, linear-regression, molecular-dynamics-simulation, molecular-simulation, neural-network, neural-networks, pca, pca-analysis