yadg: yet another datagram
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Updated
May 24, 2024 - Python
yadg: yet another datagram
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Optimization of organic chemistry catalysts using the coevolution approach
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
My thesis project on simulating catalysis on High-Entropy Alloys
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Data used for testing overreact. Includes data related to a manuscript in preparation.
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
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