Topic: chemical-physics Goto Github
Some thing interesting about chemical-physics
Some thing interesting about chemical-physics
chemical-physics,AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
User: autosurf
Home Page: https://makeapes.wixsite.com/autosurf
chemical-physics,Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference
Organization: chem-gp
chemical-physics,A C++ implementation of an OFDFT based molecular force field model.
User: joserodriguezromero
chemical-physics,Website of the (Molecular) Quantum Dynamics Lab at Haverford College
User: molquantdynlab-haverford
chemical-physics,An efficient Julia framwork for Hierarchical Equations of Motion (HEOM) in open quantum systems
Organization: ncku-qfort
Home Page: https://ncku-qfort.github.io/HierarchicalEOM.jl/
chemical-physics,Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory
User: nikhil0165
chemical-physics,Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
User: olibridge01
chemical-physics,PES2MP: Get radial coefficients from PES via multipole expansion
Organization: quantumdynamicslab
Home Page: https://www.iitrpr.ac.in/dhilip/
chemical-physics,Simulation/computation models created for optical physics research
User: sophiegarden
chemical-physics,This repository contains code to implement the classical and quantum subroutines for the paper "Modeling Stochastic Chemical Kinetics on Quantum Computers". Additionally, it contains numerical results and/or raw data not reported in the main text and Supplemental Materials.
User: yashlokare02
Home Page: https://arxiv.org/abs/2404.08770
chemical-physics,Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.
User: yuyangw
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