jacksund / simmate
The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.
☆30Updated this week
Related projects: ⓘ
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- ☆20Updated last month
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆17Updated this week
- AlabOS: Managing the workflows in the Autonomous lab☆25Updated 3 weeks ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated last month
- MongoDB aggregation machine☆38Updated this week
- A template for Python packages. Developed by the @quantum-accelerators☆10Updated 2 weeks ago
- A graph database tool for experimental data in materials science and chemistry.☆16Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆12Updated 3 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 5 months ago
- ☆9Updated 5 months ago
- More efficient and faster version of pyscal☆15Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆22Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 4 months ago
- ☆36Updated last week
- Agent-based sequential learning software for materials discovery☆59Updated 7 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆43Updated this week
- ☆16Updated 2 months ago
- Machine Learned Interatomic Potential Tools☆18Updated this week
- The core of the SEAMM environment and graphical interface.☆12Updated 3 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- A fully featured ASE calculator for xTB☆12Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆53Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆16Updated 2 months ago
- ☆12Updated 3 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 6 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆12Updated last week
- A one-stop-shop for handling data in computational spectroscopy☆12Updated 2 months ago
- ☆16Updated 3 weeks ago
- ☆15Updated 7 years ago