andysim / helpme
helPME: an efficient library for particle mesh Ewald
☆28Updated 3 years ago
Alternatives and similar repositories for helpme:
Users that are interested in helpme are comparing it to the libraries listed below
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated this week
- code for single-ended and double-ended molecular GSM☆55Updated last month
- QM/MM Study Group☆14Updated 6 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆34Updated this week
- MLP training for molecular systems☆43Updated this week
- The future of Packmol☆30Updated 3 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- ☆57Updated 3 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 5 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆49Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Tools to interface ChIMES with various external codes.☆22Updated 6 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆61Updated 10 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆18Updated 9 months ago
- tmQM dataset files☆50Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated this week
- Python implementation of the umbrella integration method for potential of mean force (PMF) calculations☆15Updated 6 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- Many-body dispersion library☆54Updated 5 months ago
- Tight Binding Machine Learning Toolkit☆36Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆21Updated 11 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆89Updated 4 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated last month