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AdvQuantumChem
AdvQuantumChem PublicCompanion code for Advanced Quantum Chemistry (2302638) - Electron Integrals and Hartree-Fock with Rys Quadrature
Python
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IQCP
IQCP PublicBrowser-native quantum chemistry: RHF, LDA, B3LYP, B3LYP-D3(BJ) with analytical gradients, geometry optimization, PES scans, Hessians, IR/Raman spectra, and RRHO thermochemistry. Pure Rust → WebAss…
Rust
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GRO-DFTB
GRO-DFTB PublicAn open-source QM/MM interface coupling DFTB+ with GROMACS for energy-conserving ground-state molecular dynamics
C
Repositories
- IQCP Public
Browser-native quantum chemistry: RHF, LDA, B3LYP, B3LYP-D3(BJ) with analytical gradients, geometry optimization, PES scans, Hessians, IR/Raman spectra, and RRHO thermochemistry. Pure Rust → WebAssembly, validated against PySCF 2.11.0 across 108 systems with sub-microhartree accuracy.
ExaPsi/IQCP’s past year of commit activity - GRO-DFTB Public
An open-source QM/MM interface coupling DFTB+ with GROMACS for energy-conserving ground-state molecular dynamics
ExaPsi/GRO-DFTB’s past year of commit activity - AdvQuantumChem Public
Companion code for Advanced Quantum Chemistry (2302638) - Electron Integrals and Hartree-Fock with Rys Quadrature
ExaPsi/AdvQuantumChem’s past year of commit activity
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