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) | 11.344 | 6.515 | 17.988 | 90.00 | 112.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.561 | 6.189 | 17.312 | 90.00 | 111.59 | 90.00 | -820.303 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 10.785 | 6.338 | 17.515 | 90.00 | 111.84 | 90.00 | -85632.456 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 11.158 | 6.369 | 17.779 | 90.00 | 112.07 | 90.00 | -815.231 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.546 | 6.203 | 17.252 | 90.00 | 111.24 | 90.00 | -820.298 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.773 | 6.390 | 17.352 | 90.00 | 111.32 | 90.00 | -85632.431 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.083 | 6.446 | 17.683 | 90.00 | 111.51 | 90.00 | -815.155 eV | 0.93% | 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.