lab-cosmo / chemiscope
An interactive structure/property explorer for materials and molecules
☆141Updated this week
Alternatives and similar repositories for chemiscope:
Users that are interested in chemiscope are comparing it to the libraries listed below
- molSimplify code☆183Updated this week
- Molecular structure optimizer☆115Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆98Updated 2 weeks ago
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆107Updated last month
- Force fields produced by the Open Force Field Initiative☆148Updated last month
- Tinker: Software Tools for Molecular Design☆138Updated 3 weeks ago
- automated reaction profile generation☆177Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆91Updated 5 months ago
- ☆129Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆106Updated 2 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆138Updated this week
- ☆46Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆100Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆142Updated 6 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- ☆58Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated 2 weeks ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆114Updated 6 years ago
- ANI-1 neural net potential with python interface (ASE)☆221Updated last year
- AI-enhanced computational chemistry☆77Updated this week
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆78Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆72Updated 3 weeks ago