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
- Mindless molecule generator in a Python package.β22Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorchβ48Updated last month
- Computational Chemistry Input Generatorβ43Updated 4 months ago
- fast functionalisation of moleculesβ36Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.β30Updated 10 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization libraryβ17Updated 11 months ago
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ15Updated last year
- Transfrormation between Cartesian coordinates and redundant internal coordinatesβ22Updated 2 years ago
- Implementation of various machine learning representations for moleculesβ24Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.β56Updated this week
- Code for performing adversarial attacks on atomistic systems using NN potentialsβ36Updated 2 years ago
- Parallel implementation of the Effective Fragment Potential Methodβ24Updated 2 years ago
- An API for the Polarizable Continuum Modelβ33Updated last year
- PyTorch Autodiff DFT-D4 Implementation.β19Updated this week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.β63Updated 7 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.β14Updated 10 months ago
- β11Updated 6 months ago
- Template-directed automatic generation of transition state structures.β10Updated 8 years ago
- Flexible storage of chemical topology for molecular simulationβ57Updated this week
- Training and evaluating machine learning models for atomistic systems.β27Updated this week
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.β22Updated last year
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-bβ¦β35Updated last month
- Quick Reaction Coordinate using Pythonβ38Updated 9 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ22Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyondβ60Updated last week
- Differentiate all the things!β146Updated this week
- Numerical integration grid for molecules.β49Updated 5 months ago
- Python program for aggregation and reactionβ21Updated 5 months ago
- Amons-based quantum machine learning for quantum chemistryβ24Updated 2 years ago
- Huxel: Huckel model + JAX (parameter optimization)β10Updated 2 years ago