lcmd-epfl / Q-stack
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
β15Updated 2 weeks ago
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
- Amons-based quantum machine learning for quantum chemistryβ24Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integralsβ10Updated 3 years ago
- β14Updated last month
- Machine-learning quantum mechanicsβ10Updated 4 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"β14Updated 6 months ago
- Draft for my book about implementing density functional theoryβ18Updated 2 weeks ago
- Julia Bindings for Atomic Simulation Environmentβ36Updated 4 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 months ago
- Point symmetry analysis tool for theoretical chemistry objectsβ20Updated 5 months ago
- MOHA: MOlecular HAmiltonianβ14Updated last year
- Quantum Chemistry Teaching Labs and Exercisesβ10Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.β11Updated 8 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ22Updated this week
- β17Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorchβ47Updated last month
- Tracking citations of atomistic simulation enginesβ19Updated this week
- PyTorch Autodiff DFT-D4 Implementation.β19Updated this week
- Training and evaluating machine learning models for atomistic systems.β23Updated this week
- Python program for aggregation and reactionβ21Updated 4 months ago
- Material of the seminar "Julia for Materials Modelling"β30Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.β30Updated 3 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.β18Updated this week
- A julia package for the manipulation of crystal net representations and topologyβ41Updated 3 months ago
- n2v: Density-to-potential Inversion Suiteβ22Updated 2 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctionsβ17Updated 2 years ago
- β10Updated 4 years ago
- Gaussian Approximation Potential Trainingβ17Updated 3 years ago
- β9Updated 10 months ago
- A modular electronic structure theory codeβ21Updated 6 years ago