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) | 9.582 | 11.591 | 9.149 | 90.00 | 100.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.277 | 11.258 | 8.599 | 90.00 | 102.03 | 90.00 | -685.916 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 9.979 | 11.399 | 8.592 | 90.00 | 101.34 | 90.00 | -76473.106 kJ/mol | 2.09% | Download CIF |
| UMA Best | P21/c (14) | 9.617 | 11.654 | 9.189 | 90.00 | 100.22 | 90.00 | -683.569 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.165 | 11.342 | 8.584 | 90.00 | 99.40 | 90.00 | -685.890 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.826 | 11.360 | 8.691 | 90.00 | 99.70 | 90.00 | -76473.032 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.954 | 11.600 | 8.873 | 90.00 | 98.19 | 90.00 | -683.399 eV | 1.35% | 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.