lcmd-epfl / Q-stackLinks
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
☆18Updated 3 weeks ago
Alternatives and similar repositories for Q-stack
Users that are interested in Q-stack are comparing it to the libraries listed below
Sorting:
- Machine-learning quantum mechanics☆10Updated 5 years ago
- ☆15Updated last month
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- ☆17Updated 3 months ago
- QMCPACK Users Workshop 2019☆13Updated 6 years ago
- A julia package for the manipulation of crystal net representations and topology☆50Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 10 months ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 6 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- Distributed system for scaling quantum chemistry computations☆18Updated 2 months ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆66Updated last week
- Draft for my book about implementing density functional theory☆20Updated 9 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- DFT-D3 interface☆12Updated 2 years ago
- dataset augmentation for atomistic machine learning☆21Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 2 weeks ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 2 months ago
- ☆30Updated 5 years ago
- A Computational Chemistry DataBase☆45Updated 4 years ago