librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
I generated an interatomic potential using librascal and I get a model.json file, which works with ASE. However, the MD simulations are very slow due to difficulties in ASE parallelization....
Bumps [jinja2](https://github.com/pallets/jinja) from 2.11.3 to 3.1.3. Release notes Sourced from jinja2's releases. 3.1.3 This is a fix release for the 3.1.x feature branch. Fix for GHSA-h5c8-rqwp-cp95. You are affected if...
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Hey all, Just trying to get librascal compiled on my new laptop, ran into some issues. Output from `mkdir build && cd build && cmake .. && make VERBOSE=1`: ```...
Dear librascal developers, I am trying to use the jupyter notebook called "optimized_radial_basis_function" in your example directory. I get the following error: cov = get_radial_basis_covariance(spex, feats) Traceback (most recent call...
@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...
This PR aims to improve the user interface of the potential-fitting step, starting with fitting of SOAP-GAP potentials. In particular, it provides an interface to automate many of the common...
In this PR I add an example of using Bayesian optimization for Power Spectrum. Most of the code is based on the first `librascal` example, I have not changed the...
Here is a script demonstrating the issue: ```py import ase from rascal.representations import SphericalInvariants HYPERS = { "soap_type": "PowerSpectrum", "interaction_cutoff": 4.5, "max_radial": 6, "max_angular": 6, "gaussian_sigma_constant": 0.3, "gaussian_sigma_type": "Constant", "cutoff_smooth_width":...
Heyhey, I don't know, if this function is still in use, but: The helperfunction rascal.neighbourlist.structure_manager.sanitize_non_periodic_structure is intended to wrap nonperiodic structures and calculate lattice cell vectors for a unit cell...
