N-Dimensional MD engine with symmetry group constraints written in C
MIT License
QM-based enzyme model generation and validation.
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
Python package for computing Kerr quasinormal mode frequencies, separation constants, and spheric...
A Python toolkit for the analyis of lipid membrane simulations
Multi-language suite for high-performance solvers of differential equations and scientific machin...
A computer algebra system written in pure Python
A deep learning package for many-body potential energy representation and molecular dynamics
Intuitive scientific computing with dimension types for Jax, PyTorch, TensorFlow & NumPy
Quick tools for materials chemistry
Gmsh for Python
TCAD Semiconductor Device Simulator
📐 Symmetry-corrected RMSD in Python
Weighted least squares meshless interpolator and differentiator.
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals