User Mannual and Examples
LASP theoretical background
LASP project initiates in the early of 2018. The first objective is to merge two major simulation tools developed by Liu group in the past decade into a single package for the better and simpler usage, namely (i) the global PES exploration based on the stochastic surface walking (SSW) method and (ii) the fast PES evaluation using global neural network (G-NN) potential.The aim is soon expanded to develop a general-purpose atomistic simulation package using G-NN potentials. G-NN potentials utilized in LASP, being different from the NN potentials developed by others, are created by learning the first principles dataset that is obtained from SSW global PES exploration. They are thus more robust and transferable, suitable for investigating global PES problems starting from scratch. The architecture, SSW plus G-NN, has now been utilized to sample unbiasedly and globally the multi-dimensional PES of complex materials, leading to solve challenging problems ranging from structure determination to reaction pathway prediction.
While the combination of SSW and G-NN is the key feature to distinguish with other packages, LASP is now shaped more towards a software platform for many purposes, not only for atomistic simulation but also for PES data building and exchange and even for G-NN potential generation. A large set of powerful simulation techniques has been assembled into LASP program (the current version 1.6) to simplify the usage and to enlarge the scope of the current atomistic simulation. Apart from the G-NN computation for energy and force evaluation, LASP implements standard data-exchange interfaces to connect with common PES evaluation packages, which allows for the PES data generation using quantum mechanics calculation. To consider the finite temperature and pressure conditions in PES exploration, LASP also provides the standard and restrained molecular dynamics (MD) functionalities, in addition to the structure local/global geometry optimization and transition state (TS) search. All these functionalities can be switched on and off in LASP with simple keywords, and thus a variety of different tasks can be fulfilled facilely within one platform, such as SSW-NN PES global exploration, PES data generation using quantum mechanics calculations, G-NN potential creation and molecular dynamics based on G-NN potential.
Two LASP versions are available :
Academic version: With expiry date and limited NN library access
Professional version : to purchase please contact: firstname.lastname@example.org)
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