MLIP-3:在具有动量张量潜力的原子环境中进行主动学习

All atomic nuclei are positively charged. When they have a nonzero spin, they behave like rotating charges. As a consequence of their charge and spin, these nuclei generate a magnetic field (B). This, in turn, gives rise to a magnetic moment (μ), which is randomly oriented in the absence of an external magnetic field. When an external magnetic field (B0) is applied, the magnetic moment vectors can align with the field or against it in 2 + 1 orientations. A hydrogen nucleus, which is just a...

The moment of a force, also known as torque, measures the ability of the force to create rotational motion in a body about an axis. It is a vector quantity, meaning it has both magnitude and direction. This concept is used extensively in engineering, physics, and mechanics.
Consider a simple example of a flywheel being rotated about a point, O, by applying a force to it. In this case, the moment arm is the perpendicular distance between the point O and the line of action of the force. The...

In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.

NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of...

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.

The moment of force refers to the measure of the rotational tendency of a force. It occurs when a force is applied in such a way that it produces a twisting or rotational motion rather than linear motion. The moment arm of a force is the perpendicular distance from the line of action of the force to the axis of rotation. The moment of force is not a scalar but a vector quantity.
The vector formulation of the moment of force is the cross-product of the position and force vectors. The...