lab-cosmo / chemiscope
An interactive structure/property explorer for materials and molecules
☆133Updated this week
Related projects ⓘ
Alternatives and complementary repositories for chemiscope
- Force fields produced by the Open Force Field Initiative☆140Updated this week
- ☆57Updated last week
- molSimplify code☆172Updated last week
- Molecular structure optimizer☆112Updated last year
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆58Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆105Updated 3 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆70Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- eChem: Jupyter book on theoretical chemistry☆93Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 4 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- AI-enhanced computational chemistry☆65Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆92Updated this week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆35Updated 3 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆46Updated 2 months ago
- A Python package for calculating molecular features☆164Updated 9 months ago
- ☆43Updated 2 months ago
- automated reaction profile generation☆171Updated this week
- scalable molecular simulation☆120Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆98Updated this week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆41Updated 4 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆128Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆71Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆44Updated this week
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- ☆90Updated 2 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year