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wanghan-iapcm merged 2 commits into from
May 9, 2022
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Change Typo #1687

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Change Typo
likefallwind May 6, 2022
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Update index.md
likefallwind May 7, 2022
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2 changes: 1 addition & 1 deletion doc/data/index.md
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In this section, we will introduce how to convert the DFT labeled data into the data format used by DeePMD-kit.

The DeePMD-kit organize data in `systems`. Each `system` is composed by a number of `frames`. One may roughly view a `frame` as a snap short on an MD trajectory, but it does not necessary come from an MD simulation. A `frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the `frames` in one `system` share the same number of atoms with the same type.
The DeePMD-kit organize data in `systems`. Each `system` is composed by a number of `frames`. One may roughly view a `frame` as a snap shot on an MD trajectory, but it does not necessary come from an MD simulation. A `frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the `frames` in one `system` share the same number of atoms with the same type.

- [System](system.md)
- [Formats of a system](data-conv.md)
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2 changes: 1 addition & 1 deletion doc/data/index.rst
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====
In this section, we will introduce how to convert the DFT labeled data into the data format used by DeePMD-kit.

The DeePMD-kit organize data in :code:`systems`. Each :code:`system` is composed by a number of :code:`frames`. One may roughly view a :code:`frame` as a snap short on an MD trajectory, but it does not necessary come from an MD simulation. A :code:`frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the :code:`frames` in one :code:`system` share the same number of atoms with the same type.
The DeePMD-kit organize data in :code:`systems`. Each :code:`system` is composed by a number of :code:`frames`. One may roughly view a :code:`frame` as a snap shot on an MD trajectory, but it does not necessary come from an MD simulation. A :code:`frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the :code:`frames` in one :code:`system` share the same number of atoms with the same type.

.. toctree::
:maxdepth: 1
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