Update README.md
Browse filesFixing typo and adding one unit.
README.md
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@@ -25,14 +25,14 @@ Additionally, we provide a small example dataset to help you get started with ou
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The data comes in `.extxyz` format and we follow the units of style `real` from [LAMMPS](https://docs.lammps.org/units.html). Each entry correspondgs to an atomic configuration and includes the following fields:
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- **species**: The type of atom (e.g., C for Carbon, O for Oxygen
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- **positions**: 3D atomic positions (in Angstroms).
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- **velocities**: 3D atomic velocities (in Angstroms per fs).
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- **displacements**: 3D atomic displacements to the new positions after time interval Δt (in Angstroms).
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- **update_velocities**: 3D atomic velocities at time interval Δt (in Angstroms per fs).
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- **timestep**: Time interval Δt (in femtoseconds).
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- **pbc**: Information about periodic boundary conditions (e.g., `T T T`).
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- **Lattice**: The lattice vectors of the simulation box.
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- **num_atoms**: The total number of atoms in the system (first line).
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@@ -43,7 +43,7 @@ If you decide to use this dataset, please consider citing our preprint
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```
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@misc{Thiemann2025Force-Free,
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title={Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks},
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author={Thiemann, Fabian L and Reschützegger, Thiago, and Olarte-Plata, Juan D. and Taddese, Tseden and Esposito, Massimiliano, and Martelli, Fausto},
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year={2025},
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eprint={...},
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archivePrefix={arXiv},
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The data comes in `.extxyz` format and we follow the units of style `real` from [LAMMPS](https://docs.lammps.org/units.html). Each entry correspondgs to an atomic configuration and includes the following fields:
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- **species**: The type of atom (e.g., C for Carbon, O for Oxygen, ...).
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- **positions**: 3D atomic positions (in Angstroms).
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- **velocities**: 3D atomic velocities (in Angstroms per fs).
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- **displacements**: 3D atomic displacements to the new positions after time interval Δt (in Angstroms).
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- **update_velocities**: 3D atomic velocities at time interval Δt (in Angstroms per fs).
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- **timestep**: Time interval Δt (in femtoseconds).
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- **pbc**: Information about periodic boundary conditions (e.g., `T T T`).
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- **Lattice**: The lattice vectors of the simulation box (in Angstroms).
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- **num_atoms**: The total number of atoms in the system (first line).
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```
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@misc{Thiemann2025Force-Free,
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title={Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks},
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author={Thiemann, Fabian L. and Reschützegger, Thiago, and Olarte-Plata, Juan D. and Taddese, Tseden and Esposito, Massimiliano, and Martelli, Fausto},
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year={2025},
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eprint={...},
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archivePrefix={arXiv},
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