SCM-NV / PLAMSLinks
Python Library for Automating Molecular Simulations
☆86Updated this week
Alternatives and similar repositories for PLAMS
Users that are interested in PLAMS are comparing it to the libraries listed below
Sorting:
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Molecular structure optimizer☆127Updated 2 years ago
- ☆61Updated 5 months ago
- ORCA Python Interface☆103Updated last week
- code for single-ended and double-ended molecular GSM☆64Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- ☆86Updated 2 months ago
- ☆91Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Updated 3 years ago
- ☆54Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week
- eChem: Jupyter book on theoretical chemistry☆110Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 4 months ago
- tmQM dataset files☆58Updated 8 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- Light-weight tight-binding framework☆172Updated this week
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 6 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago