materialsvirtuallab/mlearn

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

mlearn's Issues

The unit of virial stress Si data set

Hello,

What is the unit of the virial stress Si data set? Also, for each structure, the virial stress has 6 members. How are these members organized?

Thank you for your help in advance.

Mo and Cu dataset is identical to Ni dataset

Mo and Cu dataset is identical to Ni dataset.

Dependabot couldn't authenticate with https://pypi.python.org/simple/

Dependabot couldn't authenticate with https://pypi.python.org/simple/.

You can provide authentication details in your Dependabot dashboard by clicking into the account menu (in the top right) and selecting 'Config variables'.

View the update logs.

Could you please update example scripts in 'notebooks'?

Could you please update example scripts in 'notebooks'?

I downloaded this package on Dec. 4, 2019 & successfully installed various descriptors (except for MTP which needs a license from the author). However, when I tried to run the examples scripts in the directory 'notebooks', I found they were kind of obsolete. For instant, to import the GAP potential, it is written in the script as "from mlearn.potential.gap import GAPotential". While I checked the location of 'mlearn' package, and the folder has already been renamed from 'potential' to 'potentials'. There are more incompatibilities like this. Accordingly, the example scripts cannot even be ran.

As a beginner, I'm so grateful that your teams can share such a handy tool to run various machine learning potentials. But I think it is really important for us to follow the example scripts, since there is no full documentation with respect to this tool available online.

Many thanks!

Need third party package installation guides for all potentials

Currently fitting a potential require the installation of specific packages, e.g., QUIP for GAP and LAMMPS for SNAP. mlearn codes work as python wrappers for those packages. We may need to find a way to share those packages, or tell the users where to find them and how to install them so that the users can use mlearn.

HOW TO TRAIN A MODEL

Can author give me some tips or turtorial about how to train a new model.

How to read scaling.data?

Hi,

I have a question regarding the scaling.data. For example here:

mlearn/mvl_models/Cu/nnp/scaling.data

Line 1 in 7606e21

1 1 1.8235955431263695E+00 4.5820384884559928E+00 3.8419288925783110E+00 1.9053975998518741E-01

What are the columns representing?

Cu dataset question

Hi,

I am trying to reproduce the result for the Cu dataset and I have several questions about it. In the input.nn file, in the atom_energy, it is "Cu -0.97". What is the meaning of it? The energy of each Cu atom is subtracted by 0.97 eV or Hartree? Also, I am wondering which standardization scheme is used for the fingerprints.

fp = (fp - fp_min)/(fp_max - fp_min) or something else?

Thanks!

Mingjie