CrysX DEMO: DFT based Embedding
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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Author: Manas Sharma
PhD researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in computational material science. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT and Machine Learning related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
BIOVIA Conference 2022 Poster – Wavefunction-in-DFT Embedding for Molecular and Periodic Systems
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
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
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]
The following is the Web Application built using Python, Open Babel, Py3Dmol and Streamlit that allows inter-conversion between various chemical file formats in…
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WATOC-2020 (2022) Poster – DENSITY FUNCTIONAL EMBEDDING SCHEME FOR MOLECULES AND PERIODIC SYSTEMS
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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histidine 3D Visualization
Manas SharmaPhD researcher at Friedrich-Schiller University Jena, Germany. I’m a physicist specializing in computational material science. I write efficient codes for simulating light-matter…
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Basis Set Converter Web Application
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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Microstructure Classification using Neural Networks – Streamlit App
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
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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