lab-cosmo / chemiscopeLinks
An interactive structure/property explorer for materials and molecules
☆157Updated 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☆200Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆168Updated this week
- High level API for using machine learning models in OpenMM simulations☆132Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last week
- ☆54Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- automated reaction profile generation☆192Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆171Updated last month
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆142Updated last week
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆121Updated 9 months ago
- scalable molecular simulation☆138Updated last month
- ☆61Updated 4 months ago
- Experimental and calculated small molecule hydration free energies☆126Updated 3 years ago
- Molecular structure optimizer☆127Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆126Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- AI-enhanced computational chemistry☆116Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated 2 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆135Updated last week
- ☆153Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- ORCA Python Interface☆97Updated this week
- A Python package for calculating molecular features☆204Updated this week
- Tinker: Software Tools for Molecular Design☆153Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆80Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆114Updated 3 months ago
- ☆76Updated 11 months ago
- tmQM dataset files☆57Updated 8 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago