The next generation of scientific computing.

We are a team of talented scientists dedicated to the development of high-performance, open-source scientific software.

Software

We have a number of different software projects under active development. Currently, only the MDSuite code us available to the public but we have some other projects coming soon that we put up here to keep everyone excited.

MDSuite

A high-performance post-processing engine for molecular dynamics simulations.

PyTrack

A wrapper library for tracking parameters with DVC used for the development of trackable software.

SymDet

A Python package for the detection of symmetry in high-dimensional data-sets.

Hephaestus

A simulation engine built on TensorFlow for chaotic systems.

MLSuite

A Python library for developing daa-driven inter-atomic potentials.

PyRND

A Python implementation of Random Network Distillation.

Available Projects

Projects in Development

Fields of developers.

Hard Workers

Values

Zincware was founded for a purpose: To bring high quality software to the scientific community for free. We keep in mind our values at all times as they help to guide us in our software development.

Open-Source

All of our software is released free of charge. We believe that science should not be held to ransom by companies or other scientists.

Simplicity

We're aiming for no-code or low-code interfacing for our users. At the moment, we settle for making our Python apis as simple to use as possible with a special focus on Jupyter notebooks.

Support

We strive to provide personal support both for code-based and theory-based queries.

Performance

All our code is designed with performance as a top priority. We deploy our code on devices from small micro-controllers through the largest HPC systems available. Therefore, our software is capable of complete parallelization and GPU usage.

Latest News.

Check out some of our latest updates and news regarding Zincware.

PyTrack has been officially deployed in the MLSuite software package! We can now track and record the operations performed in MLSuite brining us one step closer to release.

PyTrack deployment

MLSuite

Arbitrary parameter tracking for MDSuite experiments. You can now store arbitrary system properties in your MDSuite experiments.

Parameter Attribute

MDSuite

Affirmative SO(3) tests for SymDet generator extraction software. Next up, SO(4)!

Affirmative SO(3) Tests

SymDet

MLSuite is now capable of fitting Gaussian process regression models using Bessel function descriptors.

GPR Models.

MLSuite

Restructure of SymDet allows for group detection and generator extraction on arbitrary data.

Generalized data interface

SymDet

MDSuite has been tested on million atom systems on GPU!

Million atom mark

MDSuite

Featured Publications.

Lots of papers have used our software already. Below are some selected publications using the MDSuite code.

  • All
  • App
  • Card
  • Web

DFT Accurate Inter-atomic Potential for Molten NaCl

This paper uses Gaussian process regression to study the structure and dynamics of molten NaCl using a machine learning inter-atomic potential.

Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl

This work studies the development of machine learned potentials for molten LiCl using an automated approach.

Efficient Data Selection Methods for the Development of Machine Learned Potentials

In this conference paper, several approaches to selecting data for machine-learned potentials are studied and compared, including the novel random network distillation.

About Us

We are a small group of scientists developing high performance software for a number of scientific applications. We believe that science requires state of the art tools and programs, but should not be held to ransom by proprietary license agreements. We are committed to providing top of line software for free. Our core tenants include:

  • Developing software using the latest technology.
  • Bringing core tenants of software engineering to the scientific community.
  • Proving market quality software to the scientific community for free.
Read More

Frequently Asked Questions

Here are some of our more frequently asked questions.

  • How do I get your software?

    You can hop over to the Zincware GitHub repository where you will find all of our publicly available software.

  • Absolutely! We license all of our code under the EPL-v2.0. This means that you can use any of our Software as part of a bigger project, however, you must release our code under the same EPL-v2.0 license.

Contact

We are a global organization, not because of our excellent distribution strategies, but more because all of our core developers live around the globe. We do however have an email you can use as well as a discord room and of course, the issues template on the GitHub account. Our main base of operations is currently in Stuttgart where several of us are completing our PhDs.

GitHub

Visit us on GitHub.

Email Us

zincwarecode@gmail.com

Twitter

Check out our Twitter!

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