lab-cosmo / chemiscope
An interactive structure/property explorer for materials and molecules
☆144Updated last week
Alternatives and similar repositories for chemiscope:
Users that are interested in chemiscope are comparing it to the libraries listed below
- Force fields produced by the Open Force Field Initiative☆149Updated 2 weeks ago
- molSimplify code☆188Updated this week
- High level API for using machine learning models in OpenMM simulations☆104Updated last month
- automated reaction profile generation☆179Updated 2 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆105Updated 2 weeks ago
- ☆58Updated last month
- Molecular structure optimizer☆117Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆98Updated this week
- scalable molecular simulation☆136Updated this week
- A Python package for calculating molecular features☆172Updated this week
- ☆135Updated 7 months ago
- High-performance operations for neural network potentials☆93Updated 2 months ago
- OpenMM plugin to define forces with neural networks☆194Updated 2 months ago
- the simple alchemistry library☆213Updated 4 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- MACE foundation models (MP, OMAT, Matpes)☆103Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆108Updated last week
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆128Updated last week
- ☆46Updated 8 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- train and use graph-based ML models of potential energy surfaces☆90Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆231Updated last week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- eChem: Jupyter book on theoretical chemistry☆105Updated this week
- ☆121Updated 3 weeks ago
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆108Updated 3 months ago
- Atoms In Molecules Neural Network Potential☆104Updated 5 years ago