Charge densities


#1

Hello there!

I’m looking to download VASP charge densities for some of the materials in the database. I know the data is hosted somewhere. Is it possible for me to get it?

Thanks.


#2

Charge densities are not generally available at this time, though we do plan to make them accessible in order to do e.g. Bader charge analysis of our materials. An intern is working on this. :slight_smile: We will post back here with updates.


#5

Hello, I just wanted to add a big +1 for this request.

We are very interested in having access to the CHGCAR files ASAP


#6

Any updates on this?


#7

We don’t have a public API for this yet, largely due to the size of these files. However, we may be able to work with you personally if you had a specific application or use-case in mind, though this would likely not be straight away since we’re still deciding on how to best manage this data internally.


#8

That would be awesome! Just sent you an email.


#9

Hello,

I was wondering if there were any updates to obtain charge information? We are interested in using some of this information for descriptor screening.

Thanks!


#10

We’re working internally on a solution to this, stay tuned :slight_smile:

Unfortunately there’s no time frame on this, if your request is urgent please feel free to email me directly. I’ll make sure to update this thread with any developments.

For your specific application, what kind of spatial resolution and voxel bit depth for the charge density do you require? If people like yourself would like this data and would still find a lossy (compressed) version helpful, e.g. with say a bit depth of float16 instead of float32 or with spatial binning, it might be easier for us to supply it since it would greatly reduce the file sizes we have to deliver. It’s really helpful to us to have more specific requests for exactly what kind of data people need.