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) | 13.463 | 13.174 | 10.389 | 90.00 | 94.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.424 | 13.107 | 10.294 | 90.00 | 95.10 | 90.00 | -1306.076 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 13.164 | 13.170 | 10.076 | 90.00 | 95.53 | 90.00 | -134897.515 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 13.466 | 13.178 | 10.390 | 90.00 | 94.93 | 90.00 | -1299.983 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.517 | 13.101 | 10.047 | 90.00 | 95.26 | 90.00 | -1306.058 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.235 | 13.169 | 10.015 | 90.00 | 96.32 | 90.00 | -134897.430 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.609 | 13.202 | 10.233 | 90.00 | 96.35 | 90.00 | -1299.861 eV | 0.60% | 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.