njzjz / openbabel-wheelLinks
☆23Updated 3 weeks ago
Alternatives and similar repositories for openbabel-wheel
Users that are interested in openbabel-wheel are comparing it to the libraries listed below
Sorting:
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆88Updated this week
- Light-weight tight-binding framework☆163Updated 2 months ago
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated last month
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆118Updated 3 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- ☆72Updated 9 months ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- ORCA Python Interface☆88Updated 2 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆69Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆124Updated 2 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆107Updated 2 months ago
- ☆86Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 4 months ago
- Experimental and calculated small molecule hydration free energies☆124Updated 3 years ago
- ☆61Updated last month
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆60Updated 7 months ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- ☆149Updated last year
- MACE-OFF23 models☆47Updated 8 months ago
- tmQM dataset files☆55Updated 6 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆168Updated last month
- Python Library for Automating Molecular Simulations☆86Updated this week
- train and use graph-based ML models of potential energy surfaces☆107Updated this week
- molSimplify code☆195Updated last month
- Martini 3 small molecule database☆66Updated last week