lanl / PYSEQMLinks
an interface to semi-empirical quantum chemistry methods implemented with pytorch
☆51Updated 2 weeks ago
Alternatives and similar repositories for PYSEQM
Users that are interested in PYSEQM are comparing it to the libraries listed below
Sorting:
- Basis set optimization library for quantum chemistry☆35Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- ☆58Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- Mindless molecule generator in a Python package.☆24Updated last month
- ☆47Updated 9 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- A framework for performing active learning for training machine-learned interatomic potentials.☆35Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆92Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 5 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- ☆56Updated 2 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated last week
- ☆30Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Molecular structure optimizer☆118Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆51Updated this week
- MLP training for molecular systems☆47Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 9 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆37Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago