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A Computational Chemistry Alphabet for Curious Young Minds

21 Nov

How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats

11 Dec

Exchange-Correlation Functionals [Explained for Beginners]

1 May

Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]

29 Apr

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, 2022Aug 23, 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, 2022Aug 23, 2023 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, 2022May 20, 2024 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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Digit recognition App (Streamlit) trained on the MNIST_Plus dataset using PyTorch CNN model

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

In my previous blog post, I shared with you a streamlit app that recognizes handwritten digits entered by the user through mouse/touch input.…

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Streamlit App for Digit recognition trained on the MNIST dataset using PyTorch

Machine Learning PythonJan 12, 2022Jan 21, 2022 Manas Sharma

Recently, I learned how to program deep and convolutional neural networks using various frameworks like PyTorch and TensorFlow-Keras. Here is an application of…

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Latest Articles

  • A Computational Chemistry Alphabet for Curious Young Minds
    Nov 21, 2025
  • How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats
    Dec 11, 2024
  • Exchange-Correlation Functionals [Explained for Beginners]
    May 1, 2024
  • Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]
    Apr 29, 2024
  • What is Electron Correlation? [EXPLAINED]
    Dec 4, 2023
  • Automate Bulk Downloading of Molecular Properties and 3D Structures from ChemSpider with Python and Chemspipy
    Nov 16, 2023

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