lcmd-epfl / Q-stack
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
β18Updated this week
Alternatives and similar repositories for Q-stack:
Users that are interested in Q-stack are comparing it to the libraries listed below
- π§° A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry packageβ8Updated 3 years ago
- β14Updated 3 months ago
- Amons-based quantum machine learning for quantum chemistryβ24Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (Ο) and several fields derived from it. DTK also includeβ¦β13Updated 2 weeks ago
- Machine-learning quantum mechanicsβ10Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integralsβ10Updated 3 years ago
- n2v: Density-to-potential Inversion Suiteβ23Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objectsβ20Updated 2 months ago
- Basis set optimization library for quantum chemistryβ34Updated last year
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ15Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.β31Updated 6 months ago
- Crawford's Quantum Chemistry Exercises by Python approachβ30Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.β19Updated 2 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.β14Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorchβ50Updated last month
- gammcor codeβ10Updated 2 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"β14Updated 9 months ago
- Gaussian Approximation Potential Trainingβ17Updated 3 years ago
- Computational Chemistryβ19Updated 5 years ago
- A julia package for the manipulation of crystal net representations and topologyβ44Updated last week
- Distributed system for scaling quantum chemistry computationsβ17Updated last month
- Quantum Chemistry Teaching Labs and Exercisesβ10Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)β25Updated 2 months ago
- Learning Machine Learningβ14Updated last year
- Draft for my book about implementing density functional theoryβ19Updated last month
- Training and evaluating machine learning models for atomistic systems.β31Updated last week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussianβ18Updated 4 years ago
- tools for machine learning in condensed matter physics and quantum chemistryβ34Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ22Updated last week
- Personal collection of scripts to handle FHI-aims calculations.β11Updated 11 months ago