Alexander Goscinski
Alexander Goscinski
I have two (almost) identical simulations of a circuit in two different Ipython notebook. In one Ipython notebook the simulation is way faster than in the other. It is independent...
When the cutoff is missing in ```python a = 5 GaAs_cubic = ase.Atoms("8Ga", positions=[[0,0,0], [a,0,0], [0,a,0], [0,0,a], [a,a,0], [a,0,a], [0,a,a], [a,a,a]], cell=[a,a,a]) properties = {} properties["name1"] = { "target": "atom",...
@DavideTisi debugging the logic for local stress computation Here you can debug https://github.com/lab-cosmo/librascal/blob/1b64322d9d322cc4988e7d35e3077c7073417383/src/rascal/models/sparse_kernel_predict.hh#L484-L485 Here you can test https://github.com/lab-cosmo/librascal/blob/1b64322d9d322cc4988e7d35e3077c7073417383/tests/python/python_krr_test.py#L26 Maybe useful resources https://pure.mpg.de/rest/items/item_2228528/component/file_2228530/content (Chapter 5) https://aip.scitation.org/doi/full/10.1063/1.2214719
This is the work extracted from the feat/plumed branch to limit the computation only on specific species similar as the central atoms mask feature, but this supports gradient computation. It...
A PR to discuss required changes for the integration of rascal as pair potential into lammps. Please also check out the changes made on the lammps side https://github.com/agoscinski/lammps/pull/1 You should...
From the conversation in PR #403 >Should we add march at least to the default pip installation? >https://github.com/lab-cosmo/librascal/blob/9a9fbdc29003dadceb1c5cf6fed39b59fa0ece45/setup.py#L31 >Since march seems to potentially give speed ups for numerical code by...
Preparation for making the first pypi release with package name librascal #362. You can see the test pypi page https://test.pypi.org/project/librascal/ I have installed it with ``` pip install -i https://test.pypi.org/simple/...
~~Changes:~~ ~~- cpp representation and kernel information is now included in rascal's model json file.~~ ~~- weights are now always flattened to one dimension for consistency in the models format.~~...
By freeing the spherical expansion coefficients one can get a decrease of 8-15% (depending on nmax,lmax) in the computation of the power spectrum features. Its not really a significant part...
I don't get symmetric forces for dimers (pbc set to false). Results were obtained on branch `lammps_preparations` running file `examples/cpp/krr_model.cc` with input model `examples/h2_model.json" and input structure `reference_data/inputs/h2.json` Output full...