an interface to semi-empirical quantum chemistry methods implemented with pytorch
☆87Oct 29, 2026Updated this 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:
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- python library for atomistic machine learning☆98Aug 22, 2026Updated 2 months ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic sys…☆15Apr 27, 2026Updated 6 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Enhanced implementation of Second Quantization Algebra☆12Jun 5, 2026Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆148Oct 23, 2026Updated last week
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- Fast continuum solvation based on domain decomposition☆33Oct 6, 2026Updated 3 weeks ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆222Oct 13, 2026Updated 2 weeks ago
- Light-weight tight-binding framework☆226Updated this week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 7 months ago
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆211Oct 16, 2026Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆125Mar 13, 2022Updated 4 years ago
- Systematic force field optimization.☆167Sep 25, 2026Updated last month
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆27Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆88Oct 9, 2025Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆230Jul 19, 2026Updated 3 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- ☆81Dec 15, 2025Updated 10 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆566Updated this week
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 9 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- ☆132Jul 7, 2026Updated 3 months ago
- ☆44Jun 4, 2024Updated 2 years ago
- ☆73Jul 9, 2026Updated 3 months ago
- Python package for automated transition metal complex conformer generation☆26Dec 4, 2025Updated 10 months ago
- Many-body dispersion library☆67Sep 21, 2026Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago