diff --git a/pyiron_atomistics/dataclasses/__init__.py b/pyiron_atomistics/dataclasses/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/pyiron_atomistics/dataclasses/calculation.py b/pyiron_atomistics/dataclasses/calculation.py
new file mode 100644
index 000000000..17dc75fb5
--- /dev/null
+++ b/pyiron_atomistics/dataclasses/calculation.py
@@ -0,0 +1,31 @@
+from dataclasses import dataclass
+from typing import List, Optional, Union
+
+
+@dataclass
+class CalculateMolecularDynamics:
+    temperature: float
+    pressure: Optional[Union[float, List[float]]]
+    n_ionic_steps: int
+    time_step: float
+    n_print: int
+    temperature_damping_timescale: float
+    pressure_damping_timescale: float
+    seed: Optional[int]
+    tloop: Optional[float]
+    initial_temperature: Optional[float]
+    langevin: bool
+    delta_temp: Optional[float]
+    delta_press: Optional[float]
+
+
+@dataclass
+class CalculateMinimize:
+    ionic_energy_tolerance: float
+    ionic_force_tolerance: float
+    e_tol: Optional[float]
+    f_tol: Optional[float]
+    max_iter: int
+    pressure: Optional[Union[float, List[float]]]
+    n_print: int
+    style: str
diff --git a/pyiron_atomistics/lammps/lammps.py b/pyiron_atomistics/lammps/lammps.py
index e5eb4c1eb..a0cdc20e7 100644
--- a/pyiron_atomistics/lammps/lammps.py
+++ b/pyiron_atomistics/lammps/lammps.py
@@ -103,13 +103,12 @@ def lammps_function(
           "static": No parameters
           "md": "temperature", "pressure", "n_ionic_steps", "time_step", "n_print", "temperature_damping_timescale",
                 "pressure_damping_timescale", "seed", "tloop", "initial_temperature", "langevin", "delta_temp",
-                "delta_press", job_name", "rotation_matrix"
+                "delta_press"
           "minimize": "ionic_energy_tolerance", "ionic_force_tolerance", "max_iter", "pressure", "n_print", "style",
-                      "rotation_matrix"
           "vcsgc": "mu", "ordered_element_list", "target_concentration", "kappa", "mc_step_interval", "swap_fraction",
                    "temperature_mc", "window_size", "window_moves", "temperature", "pressure", "n_ionic_steps",
                    "time_step", "n_print", "temperature_damping_timescale", "pressure_damping_timescale", "seed",
-                   "initial_temperature", "langevin", "job_name", "rotation_matrix"
+                   "initial_temperature", "langevin"
         cutoff_radius (float): cut-off radius for the interatomic potential
         units (str): Units for LAMMPS
         bonds_kwargs (dict): key-word arguments to create atomistic bonds: