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chemical-physics

Here are 5 public repositories matching this topic...

nikhil0165 / vapor_liquid_mgrf

Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory

physical-chemistry electrolyte chemical-physics interfacial-phenomena staistical-mechanics

Updated Apr 10, 2024
Python

olibridge01 / NonlinearDissipativeSystems

Quantum reaction rates in nonlinear dissipative systems with Python and NumPy

path-integral theoretical-chemistry chemical-physics rpmd

Updated Nov 28, 2023
Python

MolQuantDynLab-Haverford / MolQuantDynLab-Haverford.github.io

Website of the (Molecular) Quantum Dynamics Lab at Haverford College

machine-learning research quantum-dynamics chemical-physics

Updated Aug 15, 2024
Python

chem-gp / fande

Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference

machine-learning energy soap molecular-dynamics-simulation gaussian-processes forces chemical-shifts stochastic-variational-inference chemical-physics chemical-network-discovery

Updated Mar 6, 2024
Python

yuyangw / Denoise-Pretrain-ML-Potential

Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

pytorch molecular-simulation graph-neural-networks self-supervised-learning chemical-physics pytorch-geometric dgl equivariant-representations

Updated Jul 26, 2023
Python

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