lab-cosmo / chemiscopeLinks
An interactive structure/property explorer for materials and molecules
☆160Updated this week
Alternatives and similar repositories for chemiscope
Users that are interested in chemiscope are comparing it to the libraries listed below
Sorting:
- molSimplify code☆202Updated this week
- Force fields produced by the Open Force Field Initiative☆172Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆115Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆83Updated last week
- automated reaction profile generation☆194Updated last month
- Molecular structure optimizer☆127Updated 2 years ago
- ☆153Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆192Updated 3 weeks ago
- A Python package for calculating molecular features☆212Updated this week
- ☆61Updated 5 months ago
- Experimental and calculated small molecule hydration free energies☆127Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆174Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆85Updated 3 months ago
- ☆54Updated 2 months ago
- the simple alchemistry library☆227Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 3 weeks ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated last week
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆122Updated 10 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- Python Library for Automating Molecular Simulations☆86Updated last week
- A package for atom-typing as well as applying and disseminating forcefields☆137Updated this week
- AI-enhanced computational chemistry☆124Updated 3 weeks ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆277Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated this week
- scalable molecular simulation☆139Updated 2 months ago
- Python API for the extended tight binding program package☆121Updated last year
- tmQM dataset files☆60Updated 8 months ago