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 | P212121 (19) | 10.857 | 14.913 | 23.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.465 | 14.437 | 22.849 | 90.00 | 90.00 | 90.00 | -2475.684 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 10.597 | 14.614 | 23.089 | 90.00 | 90.00 | 90.00 | -287061.411 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 10.852 | 14.907 | 23.181 | 90.00 | 90.00 | 90.00 | -2459.696 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.488 | 14.395 | 22.823 | 90.00 | 90.00 | 90.00 | -2475.674 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.705 | 14.511 | 22.736 | 90.00 | 90.00 | 90.00 | -287061.059 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.891 | 14.753 | 22.944 | 90.00 | 90.00 | 90.00 | -2459.102 eV | 0.40% | 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.