potential-energy-surfaces
There are 1 repository under potential-energy-surfaces topic.
- Language:Python 44
autosurf / AUTOSURF-v1.3
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.
Language:Fortran 5CFEL-CMI / Active-Learning-of-PES
ALPES: Stochastic active learning of potential energy surfaces.
Language:Python 4lauvergn / QuantumModelLib
This module enables to use potentials extracted from the literature. It has the following features: * One or several degrees of freedom * One or several electronic states * For each electronic state, the energy, gradient and hessian can be obtained in the diabatic or adiabatic representations
Language:Fortran 4jjgoings / gym-muller_brown
OpenAI Gym compatible environment for Reinforcement Learning on the Muller Brown potential energy surface
Language:Python 2ElsevierSoftwareX / SOFTX-D-21-00140
This module includes functions that can be used to simulate mechanochemical phenomena. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021001436
Language:Python 1haoran-ni / MasterThesis
Original codes of my master thesis
Language:Jupyter Notebook 1m-obispo / lrc-optimization
Repository containing data and source code used in the article: "Long Range Parameter Optimization For The Description Of Potential Energy Surfaces Using Density Functional Theory"
Language:DIGITAL Command Language 1MatrixLabTools / PotentialCalculation.jl
Calculate potential energy surface between two molecules
Language:Julia 0KartikChugh / neural-energy
Deep Neural Networks applied to representations of potential energy surfaces
Language:Jupyter NotebookKoushikphy / PESMan
PESMan - a program to manage global PES calculations
Language:Python
