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Materials Theory Group

 

Ephemeral Data Derived Potentials

The ddp package contains a suite of tools to construct and test data derived interatomic potentials. They are designed to be used with the airss first principles structure prediction package. Ab initio random structure searching (AIRSS) can be used to generate data, and exploit the generated ddp potentials to potentially accelerate searches. They are referred to as ephemeral data derived potentials as they are designed to be constructed for a particular set of structure searching parameters, discarded and regenerated as those parameters change. The methodology is introduced in Pickard, Ephemeral data derived potentials for random structure search, 2022.

Prerequisites

The airss package should be installed, as well as the source for the nn package, before installing the ddp and repose packages. Specifically, the SPGLIB library built by airss is reused by the repose package. Various command line tools, such as gnu parallel are used. The grace plotting package is supported. gfortran 9.3 or above is recommended, but ifort is supported.

Obtaining the eddp packages

The eddp packages (ddp, repose and nn) are released under the GPL2 licence, as is the airss package. You can download the full source code for all the packages below. Note that you will require a Unix-like environment in order to build the code. Windows users can install a Linux subsystem if required.

Download current versions of airss, ddp, repose and nn

Getting started

The airss, ddp, repose, and nn packages are compiled and installed using make && make install, and if successful you should add {airss,ddp,repose}/bin to your path.

Next steps

The README file for the ddp package provides some sample data for generating potentials, as well a instructions for perfoming an iterative fit.

Contactairss@msm.cam.ac.uk

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