UManSysProp
@UManSysProp
An online facility for calculating properties of molecules, mixtures and aerosol particles. Written in Python and available to all! Managed by Dr David Topping.
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A reminder if anyone has suggested developments please do get in touch. I’ll do my best to factor these in: [email protected]
There's routine maintenance on our VM tomorrow, 9-12am GMT. As a result our service will temporarily stop. Apologies
We built this on capabilities within UManSysProp
Chuffed my paper on predicting mass spectra using machine learning is out in @EGU_GMD ! Code available github.com/loftytopping
I'm currently in Hong Kong to present some developments from UManSysProp and future extensions
Corrections to mixed inorganic-organic activity coefficients made. Please refresh your copy of our source code via GitHub.
Started the ball rolling on linking to a measurement database today. Watch this space!
Some new developments this year will include links to a new community database of measured properties.
Anyone attending #AGU16 want to know more about contributing and future #python #informatics drop @lanky_manky a message 👍
"Life need not be easy, provided only that it is not empty." - Austrian physicist Lise Meitner, 7 November 1878 – 27 October 1968.
Lise Meitner, a key scientist in the discovery of nuclear fission, yet excluded from Nobels - born #onthisday 1878 ow.ly/u7Jk3051LJ7
The university hosting services are still down. Apologies, we are waiting on an update.
The university hosting service is currently experiencing difficulties thus creating problems with our site. Apologies, we will be back ASAP.
I will be at #AGU16 (@lanky_manky ) so drop me a message if you'd like to chat about what you would like us to include in future versions
Just updated the public distro on GitHub so it should now work with Python3! 👍
I've been working on better connecting with gas phase mechanisms. As models become more complex, wary of comp cost
Proud to manage tools like @UManSysProp to enable #openscience. Always happy to chat about it 🙂
If you are using this suite to generate a new model, drop us a line and we might be able to help.
Now added the ability to output ion activity coefficients. If you would like to see something new, please request via the GitHub page 👍
It was nice briefly introducing the folk at @BSC_CNS to the tools provided here. The more users the more we can develop models together
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