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Search results for jupyter notebook materials informatics
jupyter-notebook
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materials-informatics
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18 search results found
Dmol Book
⭐
507
Deep learning for molecules and materials book
Bestpractices
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142
Things that you should (and should not) do in your Materials Informatics research.
Abipy
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103
Open-source library for analyzing the results produced by ABINIT
Self Driving Lab Demo
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54
Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.
Bgolearn
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49
A Bayesian global optimization package for material design | Adaptive Learning | Active Learning
Smiles X
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38
Autonomous characterization of molecular compounds from small datasets without descriptors
Mlformaterials
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24
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
Matbench Genmetrics
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19
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Pytopomat
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15
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Materials Informatics Tutorial
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13
Optimade Tutorial Exercises
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11
Tutorial exercises for the OPTIMADE API
S4
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9
Solid-state synthesis science analyzer. Thermo, features, ML, and more.
Mi Book 2022
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9
Jupyter Book source files for 2022 MSD summer research internship.
Mp Time Split
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7
Use time-splits for Materials Project entries for generative modeling benchmarking.
Mbtr
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6
A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)
Discover Supercon Nomad Smact
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6
Composition-based predictions for chemically novel, high-temperature superconductors.
Fuller
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6
Integrated computational framework for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data
Head
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6
Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C
Mi Book 2021
⭐
5
Jupyter Book source files for MSD summer research internship.
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1-18 of 18 search results
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