Machine Learning Tutorials & Fundamentals
☆21Jul 6, 2019Updated 6 years ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages☆22Apr 10, 2026Updated 3 weeks ago
- Benchmark calculations with Quantum Espresso☆16Sep 25, 2024Updated last year
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 5 years ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- ☆22Jan 16, 2026Updated 3 months ago
- Open source graphical interface to various DFT/Quantum chemistry codes☆19Dec 8, 2022Updated 3 years ago
- Get access to our MD data files.☆32Nov 22, 2023Updated 2 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆37Apr 15, 2026Updated 2 weeks ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- ☆25Jul 17, 2021Updated 4 years ago
- The open source version of the NICE Desktop Cloud Visualization User Guide. You can provide feedback by submitting issues in this repo, o…☆10Jun 15, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 2 months ago
- A gentle introduction to machine learning: data handling, linear regression, naive bayes, clustering☆24Sep 6, 2019Updated 6 years ago
- Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)☆11Apr 29, 2022Updated 4 years ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Aug 16, 2022Updated 3 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 9 years ago
- MPI parallelization for PySCF☆35Nov 1, 2024Updated last year
- ☆13Apr 11, 2019Updated 7 years ago
- An implementation of ARMCI using MPI one-sided communication (RMA)☆17Oct 28, 2025Updated 6 months ago
- Process-based Asynchronous Progress Model for MPI Communication☆11Jan 24, 2021Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The repository contains Jupyter notebooks for hands-on tutorials organized within the Summer School: Machine Learning for Quantum Physics…☆44Jun 11, 2025Updated 10 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Apr 28, 2026Updated last week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- A class for conversion between zmatrices and cartesian coordinates☆35May 5, 2020Updated 5 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Collective variables by artificial neural networks☆10Mar 16, 2022Updated 4 years ago
- Docker image with Intel Parallel Studio XE Composer Edition for C++☆16Aug 18, 2018Updated 7 years ago
- MLBench Framework Core Python Library☆17Mar 1, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Course materials for NANO 106 - Crystallography of Materials☆36Feb 19, 2026Updated 2 months ago
- Spectra prediction software and GUI for anyone to use.☆10Oct 14, 2019Updated 6 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 3 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- A molecule viewer with cavity computation☆17May 21, 2025Updated 11 months ago
- Lectures for the course "Scientific Programming in Python" at Osnabrück University☆52May 19, 2021Updated 4 years ago