#AMS NN MODEL SETS MANUALS#
#AMS NN MODEL SETS DRIVER#
#AMS NN MODEL SETS MANUAL#

#AMS NN MODEL SETS DRIVER#

In this way usersĬan combine the functionality in the AMS driver (tasks and PES point properties) The AMS driver allows running external programs as an engine. MLPotential backends may support non-periodic and/or 3D-periodic calculations. 3Īll elements are available with UFF (universal force field), but other force fields are not parametrized for all elements. 2Īll elements are available for the GFN1-xTB model, but other DFTB parameter sets are not parametrized for all elements. If the engine does not support the calculation of bond orders, a bond guessing algorithm will be used instead. Table 5 Engine-specific capabilities for periodic systems ¶ The input for these options should be specified in the Engine block section of the input file. The features/options in the following tables are engine-specific, and are described in the corresponding engine’s manual. Table 3 Engine support for AMS driver properties ¶ These tables summarize the capabilities of the engines of the Amsterdam Modeling Suite: Table 2 Engine support for AMS driver options ¶ Some options/properties can only be computed in combination with some of the engines (i.e., not all engines support all features). Hybrid engine, for embedding and QM/MM calculations that combine multiple engines.Īn engine wrapping the MOPAC code, a general-purpose semiempirical molecular orbital package for the study of solid state and molecular structures and reactions.Ī flexible scripting interface that allows advanced users to use external modeling programs as engines in AMS.Ī simple toy engine implementing a Lennard-Jones potential. Machine learning potentials (machine learning force fields).Īn engine implementing classical non-reactive force fields such as UFF (a non-reactive force field covering the entire periodic table). The following engines are available in the 2023.1 release of the AmsterdamĪ DFT engine particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.Īn atomic-orbital based DFT engine aimed at periodic systems (crystals, slabs, chains) but supporting also molecular systems.Īn engine implementing Density Functional based Tight-Binding, a fast approximation to DFT.Īn engine for modeling chemical reactions with atomistic potentials based on the reactive force field approach.

#AMS NN MODEL SETS MANUALS#

Outside of the Engine block, while the individual engine manuals document

#AMS NN MODEL SETS MANUAL#

In other words: This AMS driver manual documents all the keywords However, manyĮngines have a lot of options and keywords, which are documented in a separateĮngine manual. Generally the engine input consists of a series ofīlocks and keywords, and looks just like the AMS driver input. The content of the engine block is what weĬall the “engine input”. Note that the Engine block ends withĮndEngine, and is in this way different from all the other blocks in the AMS DFTB as in the example above, is specified on

Ams nn model sets