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How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]

13 Mar

Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

5 Mar

How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨‍💻

4 Mar

List of freely available molecular or crystal structure visualization software

9 Dec

CrysX DEMO: DFT based Embedding

DFT PySCF Quantum ChemistryNov 30, 2022Jan 17, 2023 Manas Sharma

This is an online interactive demo of various density functional theory (DFT) based embedding techniques like Frozen Density Embedding and Projection-based Embedding. It…

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BIOVIA Conference 2022 Poster – Wavefunction-in-DFT Embedding for Molecular and Periodic Systems

Conferences Quantum Chemistry TURBOMOLESep 30, 2022Oct 13, 2022 Manas Sharma

Video Presentation I hope you’re enjoying my poster. If you have any questions regarding my work then you can ping me via any…

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ICQNN 2022 Poster – Density Functional Theory Based Embedding for Molecular and Periodic Systems

Conferences Quantum Chemistry TURBOMOLESep 7, 2022Oct 13, 2022 Manas Sharma

Interactive DEMO – Perform DFT based embedding in the cloud I hope you’re enjoying my poster. If you have any questions regarding my…

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Psi-K 2022 Poster – DENSITY FUNCTIONAL EMBEDDING SCHEME FOR MOLECULAR AND PERIODIC SYSTEMS USING GAUSSIAN BASIS FUNCTIONS

Conferences Quantum Chemistry TURBOMOLEAug 17, 2022Oct 13, 2022 Manas Sharma

Interactive DEMO – Perform DFT based embedding in the cloud I hope you’re enjoying my poster. If you have any questions regarding my…

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CrysX – CompChem File Converter [WEB APP]

Python Quantum ChemistryAug 11, 2022Feb 8, 2023 Manas Sharma

Chemical File Format Converter The following is the Web Application built using Python, Open Babel, Py3Dmol and Streamlit that allows inter-conversion between various…

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WATOC-2020 (2022) Poster – DENSITY FUNCTIONAL EMBEDDING SCHEME FOR MOLECULES AND PERIODIC SYSTEMS

Conferences Quantum Chemistry TURBOMOLEJun 27, 2022Oct 13, 2022 Manas Sharma

Hi! It’s me, Manas Sharma. Unfortunately, I couldn’t be there in person as I didn’t get the VISA on time 🙁 Anyway, I…

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Basis Set Converter Web Application

Python Quantum ChemistryApr 18, 2022Oct 13, 2022 Manas Sharma

The following is the Web Application built using Python, BSE and Streamlit that allows inter-conversion between various basis set formats used by different…

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basis set quantum chemistry inter conversion turbomole crystal

Microstructure Classification using Neural Networks – Streamlit App

Machine Learning PythonFeb 9, 2022Jul 31, 2022 Manas Sharma

In this post, I demonstrate a Streamlit app that I have created that can be used to classify microstructures of different types. I…

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Handwritten digit recognition using CrysX-NN neural network trained on MNIST_Plus

Machine Learning PythonJan 18, 2022Aug 11, 2022 Manas Sharma

In the last post, I showcased an app based on a neural network, trained on the MNIST dataset using the CrysX-NN library. The…

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Handwritten digit recognition using CrysX – Neural Network library and Streamlit Web App

Machine Learning PythonJan 16, 2022Aug 11, 2022 Manas Sharma

Recently, I wrote a blog post on creating a Streamlit app for recognizing handwritten digits using a convolutional neural network model with the…

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Latest Articles

  • How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]
    Mar 13, 2023
  • Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg
    Mar 5, 2023
  • How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨‍💻
    Mar 4, 2023
  • numerical methods for root finding thumbnail for youtube and blog post
    Numerical Methods for Root Finding – with Python code
    Jan 19, 2023
  • List of freely available molecular or crystal structure visualization software
    Dec 9, 2022
  • What are the approximations in Kohn-Sham DFT?
    Dec 3, 2022

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