aspuru-guzik-group / funsies
funsies is a lightweight workflow engine π§
β41Updated 3 years ago
Alternatives and similar repositories for funsies:
Users that are interested in funsies are comparing it to the libraries listed below
- Transfrormation between Cartesian coordinates and redundant internal coordinatesβ22Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.β22Updated last year
- Mindless molecule generator in a Python package.β24Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.β31Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorchβ50Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ22Updated this week
- Computational Chemistry Input Generatorβ44Updated 5 months ago
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ15Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentialsβ36Updated 2 years ago
- fast functionalisation of moleculesβ36Updated 3 years ago
- A package for plotting and manipulating 1D spectraβ11Updated 9 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization libraryβ17Updated last year
- PyTorch Autodiff DFT-D4 Implementation.β19Updated 2 weeks ago
- A modular electronic structure theory codeβ21Updated 6 years ago
- β11Updated last year
- An API for the Polarizable Continuum Modelβ33Updated last year
- Fast computation of a gaussian and its derivative on a grid.β30Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.β56Updated last week
- Amons-based quantum machine learning for quantum chemistryβ24Updated 2 years ago
- Numerical integration grid for molecules.β50Updated 6 months ago
- Quick Reaction Coordinate using Pythonβ38Updated 10 months ago
- Make better chemistry documentation!β14Updated 5 months ago
- Implementation of various machine learning representations for moleculesβ24Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Methodβ24Updated 2 years ago
- Deep Molecular Dreamingβ25Updated 11 months ago
- Electronegativity equilibration model for atomic partial chargesβ18Updated this week
- Flexible storage of chemical topology for molecular simulationβ59Updated last week
- molecular point group symmetry libβ11Updated 5 months ago
- Template-directed automatic generation of transition state structures.β10Updated 8 years ago
- Python program for aggregation and reactionβ21Updated 7 months ago