HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.631 | 18.043 | 11.150 | 90.00 | 110.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.427 | 18.565 | 10.684 | 90.00 | 116.25 | 90.00 | -1080.699 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 8.326 | 16.826 | 9.557 | 90.00 | 111.20 | 90.00 | -126664.731 kJ/mol | 4.13% | Download CIF |
| UMA Best | P21/c (14) | 8.614 | 18.022 | 11.141 | 90.00 | 110.75 | 90.00 | -1076.744 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.435 | 18.483 | 10.707 | 90.00 | 116.19 | 90.00 | -1080.691 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.228 | 18.766 | 10.506 | 90.00 | 115.05 | 90.00 | -127804.089 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.571 | 18.079 | 11.125 | 90.00 | 111.54 | 90.00 | -1076.727 eV | 0.25% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.