jacksund / simmateLinks
Simmate is a full-stack framework for chemistry research.
☆36Updated last week
Alternatives and similar repositories for simmate
Users that are interested in simmate are comparing it to the libraries listed below
Sorting:
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆26Updated 11 months ago
- More efficient and faster version of pyscal☆24Updated 5 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- ☆42Updated 2 weeks ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆19Updated 9 months ago
- Library for Crystal Symmetry in Rust☆58Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- ☆17Updated 7 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- 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 2 weeks ago
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 2 months ago
- jobflow is a library for writing computational workflows.☆112Updated last week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated last week
- Building blocks for scientific data pipelines☆43Updated last week
- A software for automating materials science computations☆33Updated last week
- A program to automatically generate volcano plots for catalysis.☆15Updated 10 months ago
- Generate symmetrized force constants☆25Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- A Python package for LAMMPS analysis tools☆12Updated 7 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆13Updated 2 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- The core of the SEAMM environment and graphical interface.☆14Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year