an interface to semi-empirical quantum chemistry methods implemented with pytorch
☆76Mar 17, 2026Updated last week
Alternatives and similar repositories for PYSEQM
Users that are interested in PYSEQM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- python library for atomistic machine learning☆94Mar 4, 2026Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Mar 18, 2026Updated last week
- AIMNet-NSE model☆47Dec 17, 2023Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- Light-weight tight-binding framework☆190Dec 17, 2025Updated 3 months ago
- ☆37Jun 4, 2024Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- JIT-compiled GPU kernels for quantum chemistry☆31Jan 30, 2026Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- ☆22Jan 25, 2023Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆122Mar 16, 2026Updated last week
- Optimize classical force field parameters against reference data☆11Mar 16, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆22Jul 4, 2025Updated 8 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Mar 13, 2026Updated last week
- A collection of QM data for training potential functions☆192Feb 25, 2026Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- ☆116Jun 9, 2025Updated 9 months ago
- MACE-OFF23 models☆60Jan 29, 2025Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last week
- ☆88Oct 9, 2025Updated 5 months ago
- ☆15Oct 9, 2025Updated 5 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- Developer repository for the LATTE code☆49Feb 23, 2026Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Fast continuum solvation based on domain decomposition☆27Nov 5, 2025Updated 4 months ago
- High level API for using machine learning models in OpenMM simulations☆152Updated this week
- ☆66Dec 10, 2025Updated 3 months ago
- molecular point group symmetry lib☆16Dec 11, 2024Updated last year
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 12 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Mar 17, 2026Updated last week