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) | 8.533 | 7.503 | 22.545 | 90.00 | 97.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.200 | 7.464 | 22.323 | 90.00 | 97.29 | 90.00 | -967.477 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.439 | 7.459 | 21.622 | 90.00 | 97.25 | 90.00 | -114321.236 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 8.499 | 7.503 | 22.511 | 90.00 | 97.76 | 90.00 | -963.569 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.277 | 7.387 | 22.592 | 90.00 | 96.43 | 90.00 | -967.223 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.442 | 7.462 | 21.567 | 90.00 | 97.40 | 90.00 | -114321.225 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.385 | 7.505 | 23.318 | 90.00 | 97.12 | 90.00 | -962.735 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.