zincware / DataHub

ExampleData

Data that can be used for testing and CI.

bf4.extxyz

A single BF4 molecule used to unit test the MLSuite single point calculator modules

• n_atoms: 5
• n_species: 2
• n_configurations: 1

bmim_bf4.lammpstrj

A short bmim-bf4 trajectory with 50 ion pairs used in the testing of the MDSuite molecule mapper.

• n_atoms: 1500
• n_species:
• n_configurations:

LiCl_900K

Short LiCl md trajectory at 900 K

• n_atoms: 1000
• n_species: 2
• n_configurations:

NaCl_1400K.zip

Short NaCl md trajectory at 1400 K

• n_atoms: 1000
• n_species: 2
• n_configurations:

NaCl_64_Atoms.extxzy.

4 configuration trajectory of NaCl for use in the calculator integration tests.

• n_atoms: 64
• n_species: 2
• n_configurations:

NaCl_gk_i_q.lammpstraj

NaCl trajectory with positions, velocities, image indices, and charges

• n_atoms: 1000
• n_species: 2
• n_configurations:

NaCl_gk_ni_nq.lammpstraj

NaCl trajectory with velocities and positions

• n_atoms: 1000
• n_species: 2
• n_configurations:

NaCl_i_q.lammpstraj

NaCl trajectory with positions, image indices, and charges

• n_atoms: 1000
• n_species: 2
• n_configurations:

NaCl_ni_nq.lammpstraj

NaCl trajectory with positions

• n_atoms: 1000
• n_species: 2
• n_configurations:

Ar.extxyz.gz

Ar trajectory for use in MLSuite examples / tests

• n_atoms: 108
• n_species: 1
• n_configurations: