| deepqmc/deepqmc |
308 |
|
0 |
0 |
over 2 years ago |
11 |
November 20, 2023 |
2 |
mit |
Python |
| Deep learning quantum Monte Carlo for electrons in real space |
| MolSSI/QCElemental |
126 |
|
19 |
30 |
over 2 years ago |
52 |
March 11, 2026 |
43 |
bsd-3-clause |
Python |
| Periodic table, physical constants, and molecule parsing for quantum chemistry. |
| qmlcode/qml |
109 |
|
0 |
0 |
almost 6 years ago |
34 |
August 13, 2018 |
23 |
mit |
Python |
| QML: Quantum Machine Learning |
| qubekit/QUBEKit |
85 |
|
0 |
0 |
over 2 years ago |
22 |
September 30, 2019 |
22 |
mit |
Python |
| Quantum Mechanical Bespoke Force Field Derivation Toolkit |
| jensengroup/molcalc |
63 |
|
0 |
0 |
over 3 years ago |
0 |
|
11 |
mit |
HTML |
| MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online |
| aromanro/HartreeFock |
41 |
|
0 |
0 |
over 2 years ago |
0 |
|
12 |
gpl-3.0 |
C++ |
| A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals |
| crcollins/molml |
36 |
|
0 |
0 |
over 6 years ago |
12 |
May 25, 2019 |
0 |
mit |
Python |
| A library to interface molecules and machine learning. |
| ValeevGroup/mpqc |
36 |
|
0 |
0 |
about 6 years ago |
0 |
|
2 |
|
C++ |
| The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. |
| frankwswang/Quiqbox.jl |
30 |
|
0 |
0 |
over 2 years ago |
0 |
|
0 |
mit |
Julia |
| Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems. |
| masashitsubaki/QuantumDeepField_molecule |
26 |
|
0 |
0 |
about 5 years ago |
0 |
|
0 |
mit |
Python |
| Quantum deep field for molecule |
