CrawfordGroup / MLQMLinks
Machine-learning quantum mechanics
☆10Updated 4 years ago
Alternatives and similar repositories for MLQM
Users that are interested in MLQM are comparing it to the libraries listed below
Sorting:
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated 3 weeks ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated 3 months ago
- SeQuant: second quantization toolkit☆16Updated 2 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 6 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 9 months ago
- Correlation consistent Gaussian basis sets for solids☆23Updated 2 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Hartree-Fock Python☆18Updated 2 years ago
- An open source program for the description of metastable electronic states in molecules.☆22Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆28Updated this week
- WEST code☆23Updated 3 weeks ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last month
- Cornell-Holland Ab-initio Materials Package☆16Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆11Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆30Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year