9 projects
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.
