lab-cosmo / chemiscopeLinks
An interactive structure/property explorer for materials and molecules
☆162Updated this week
Alternatives and similar repositories for chemiscope
Users that are interested in chemiscope are comparing it to the libraries listed below
Sorting:
- Force fields produced by the Open Force Field Initiative☆172Updated 3 weeks ago
- molSimplify code☆202Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆195Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆134Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆115Updated last month
- automated reaction profile generation☆194Updated last month
- A Python package for calculating molecular features☆212Updated last week
- ☆61Updated 5 months ago
- scalable molecular simulation☆139Updated 2 months ago
- ☆54Updated 2 months ago
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆122Updated 10 months ago
- AI-enhanced computational chemistry☆124Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆84Updated last week
- ORCA Python Interface☆105Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆154Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆114Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 3 weeks ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆277Updated 2 weeks ago
- Molecular structure optimizer☆127Updated 3 years ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆85Updated 4 months ago
- Python API for the extended tight binding program package☆121Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆175Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week
- the simple alchemistry library☆228Updated this week
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- Python Library for Automating Molecular Simulations☆86Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 2 weeks ago
- eChem: Jupyter book on theoretical chemistry☆110Updated 2 months ago