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
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ14Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.β22Updated last year
- Computational Chemistry Input Generatorβ43Updated 3 months ago
- A modular electronic structure theory codeβ21Updated 6 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentialsβ36Updated 2 years ago
- Training and evaluating machine learning models for atomistic systems.β23Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyondβ59Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorchβ47Updated this week
- An API for the Polarizable Continuum Modelβ33Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.β25Updated 2 years ago
- Set of quantum chemistry programs and librariesβ44Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.β30Updated 9 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization libraryβ16Updated 10 months ago
- Numerical integration grid for molecules.β49Updated 4 months ago
- Parallel implementation of the Effective Fragment Potential Methodβ24Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.β19Updated this week
- fast functionalisation of moleculesβ36Updated 3 years ago
- Mindless molecule generator in a Python package.β22Updated this week
- Huxel: Huckel model + JAX (parameter optimization)β10Updated 2 years ago
- Basis set optimization library for quantum chemistryβ34Updated last year
- Amons-based quantum machine learning for quantum chemistryβ24Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and bindingβ¦β12Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ22Updated last week
- This is a mirror. Please check our main website on gitlab.β27Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.β56Updated last week
- Python program for aggregation and reactionβ21Updated 4 months ago
- Flexible storage of chemical topology for molecular simulationβ54Updated last week
- Python-based library for working with computational chemistry filesβ16Updated 6 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinatesβ22Updated 2 years ago
- Electronegativity equilibration model for atomic partial chargesβ15Updated this week