flare_pp
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mir-group
A many-body extension of the FLARE code.
Hello, I am using the following code (very similar to the on in Google Collab) for a dataset with ~3,000 structures of 150-190 atoms each. I have a cluster with...
I have a Flare++ generated LAMMPS potential with the following header: ``` DATE: Thu Sep 15 08:15:18 2022 CONTRIBUTOR: Martin Siron 2 chebyshev 2 15 3 1730730 quadratic 7.00 7.00...
Hello mir-group, I'm trying to get a flare potential running in lammps. MAE looks good, just trying to ship it. Cmake throws an error after approximately 30 warnings about ignored...
I'm modelling perovskite structures, trained with FLARE++ and then mapped to LAMMPS. This generally works wonderfully well, so a big thank you to making this code openly available in that...
This pull request wraps up B1, B2, B3 descriptors into a Bk descriptor module. And should be merged after #12 1. When initializing the descriptor, previous setting ```python descriptor_settings =...
# Features Added a new class `ParallelSGP` to build SGP from a large, fixed training data set using MPI, **not on-the-fly construction**. The construction of SGP consists of two processes:...
Whenever I try to construct a structure_descriptor, (such as on [this](https://github.com/mir-group/flare_pp/blob/75f5264aa5af20a9db61db3fb0bb39579b9d1259/flare_pp/sparse_gp.py#L305) line 305 in sparse_gp.py) it kills the program if I use a list of descriptor_calculators that contains a B3...
timing, scripts, parallel_tests, and nnp directories can be deleted
#TODO: Add a check in compute_varmap_coefficients that the size of the covariance matrix matches the number of sparse environments
``` sigma = 1.0 power = 2 kernel = NormalizedDotProduct(sigma, power) ``` can not be used as ``` kernel = NormalizedDotProduct(sigma=1.0, power=2) ```