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@apoorv-kushwaha apoorv-kushwaha released this 27 Nov 06:42
· 1 commit to main since this release
v3.1.0
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PES2MP v3.1.0: New Repository Launch

This release marks a significant milestone as the first stable version of PES2MP (Potential Energy Surface to Molecular Properties) hosted in this new repository location, succeeding the previous development cycle (up to v2.1).

🚀 Major Features and Highlights (Inherited from Initial Development)

This version carries forward and stabilizes the core functionality for a streamlined computational workflow:

  • Integrated PES Generation: Capability to generate Psi4-based Potential Energy Surfaces (PES) internally for atom-atom (1D), rigid rotor (RR)-atom (2D), and RR-RR (4D) collisions.
  • External Calculation Support: Automatically generates input files for external quantum chemistry packages, including Gaussian, Molpro, and Psi4.
  • Neural Network Augmentation: Implementation of a TensorFlow (Keras) based neural network model for high-accuracy augmentation of the PES, designed to prevent boundary errors and allow extrapolation (R) capabilities.

[Image of a Neural Network structure]

  • Multipole Expansion & Fitting: Tools to expand the interaction potential into radial terms ($V_{\Lambda}$) using orthogonal functions (Legendre polynomials for 2D and Spherical harmonics for 4D). Radial terms can be fitted into power/exponential functions.
  • MOLSCAT Ready Output: Generates the necessary &POTL file for fitted functions, ready for use in MOLSCAT calculations.
  • User Interface: Includes both a Command Line Interface (CUI) and a Graphical User Interface (GUI) to simplify installation, execution, and project setup.
  • Publication-Ready Plotting: Features for generating publication-ready plots (PDF/EPS formats) with customization options.

💻 Installation and Usage

Refer to the repository's main page for detailed installation and usage instructions:

  • GUI Install: Run python3 installer_pes2mp.py.
  • CUI Run: conda activate pes2mp and run python3 pes2mp.py <inputfile>.

🔗 Full Changelog

For a complete list of commits, code changes, and contributors included in this specific release, please view the full Git history here:

https://github.com/QuantumDynamicsLab/PES2MP/commits/v3.1

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