19 projects
xndo-rs-python
Rust/Python legacy semiempirical quantum chemistry: CNDO/2, INDO, MNDO, MNDO/d, MINDO/3, ZINDO/S and legacy NDO families
gfn0-rs-python
Unofficial GFN0-xTB in Rust with Python/ASE bindings: analytic derivatives through sixth order, periodic extensions, parameter gradients, a neural parameter field (NN-GFN0), and experimental multipole/exchange corrections
gfn2-rs-python
Python and ASE interface for the native Rust GFN2-RS implementation
pm7-rs-python
PM7 semiempirical NDDO method (pm7-rs) with periodic boundary conditions, analytic gradients and stress, and Python and ASE APIs
pm6-rs-python
PM6 semiempirical method (pm6-rs) with a Python-native API and an ASE calculator: periodic boundary conditions, analytic gradients, stress and Hessians, divide-and-conquer, and the PM6-D3/D3H4/D3H4X corrections
pm3-rs-python
PM3 semiempirical method with periodic boundary conditions, divide-and-conquer, a Python-native API and an ASE calculator
am1-rs-python
AM1-family semiempirical methods (AM1, RM1) with a Python-native API and an ASE calculator: energies, analytic gradients, CPHF Hessians, AM1-BCC charges, and periodic boundary conditions with k-points, analytic stress and phonons
gfn1-rs-python
Python and ASE interface for the native Rust GFN1-RS implementation
mmff-rs-python
Python and ASE interfaces for mmff-rs
dftb-rs-python
Pure-Rust density functional tight binding (DFTB1/2/3, LC-DFTB, TD-DFTB, spin, +U, dispersion) with an ASE calculator
rust-dftb
Rust/Rayon implementation for DFTB calculations.
pydftb-torch
Scoped LibTorch DFTB1/2/3 and molecular mDFTB2/3 implementation.
ase-qsm
QSM-style chain-of-states path optimizer for ASE with tangent-smoothed chain updates, climbing-image saddle search, adaptive redistribution, and SCF-failure resilience.
ASE-RSIRFO
Restricted-Step Image Rational Function Optimisation (RS-I-RFO) as an ASE Optimizer subclass
pygfn0-torch
Unofficial differentiable LibTorch implementation of a GFN0-xTB-like Hamiltonian as a parameter laboratory.
eam-cream-python
Compute-shader Rust EAM Atomistics — GPU-accelerated molecular dynamics force engine
ase-biaspot
User-defined bias potentials for ASE geometry optimization with learnable weights (nn.Parameter), torch/autograd and numerical fallback.
pasted
Pointless Atom STructure with Entropy Diagnostics — structure fuzzer for QC/ML-potential codes
MultiOptPy
Multifunctional geometry optimization tools for quantum chemical calculations.
