jacksund / simmateLinks
Simmate is full-stack framework for chemistry research.
☆35Updated last week
Alternatives and similar repositories for simmate
Users that are interested in simmate are comparing it to the libraries listed below
Sorting:
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- ☆26Updated 9 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 weeks ago
- A graph database tool for experimental data in materials science and chemistry.☆19Updated 7 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- 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
- ☆40Updated 2 weeks ago
- ☆17Updated 5 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Tools for machine learnt interatomic potentials☆33Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆53Updated this week
- A software for automating materials science computations☆31Updated 2 months ago
- More efficient and faster version of pyscal☆21Updated 3 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 9 months ago
- Building blocks for scientific data pipelines☆42Updated this week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 3 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆15Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 3 months ago
- A Basic Symmetry Module (Python)☆17Updated 4 months ago
- Machine Learned Interatomic Potential Tools☆24Updated this week
- materials science related animations☆11Updated 7 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 9 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 10 months ago