The QuantumATK atomistic modeling platform from Synopsys is one of the most modern and versatile materials simulation codes on the market. It can be used to compute electronic, thermal, mechanical, optical, magnetic, ferroelectric, thermoelectric, and many other properties of complex molecules, amorphous and crystalline materials, interfaces, and even atomistic devices.
QuantumATK implements the moment-tensor-potential (MTP) class of ML-FFs, which is a modern, state-of-the-art algorithm that provides an excellent balance between accuracy and efficiency. One major advantage of QuantumATK is that several materials simulation frameworks are available in one unified platform, including DFT, tight-binding methods, and force fields. Advanced ML-FF training workflows, which require both DFT and FF simulations, are therefore created and executed within a single software platform.
QuantumATK also ships with custom workflows explicitly designed to minimize the number of DFT calculations needed to generate a reliable ML-FF, and automates most parts of the training workflow. The graphic below illustrates the main steps in the ML-FF training workflow for the MTP in QuantumATK: