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 | C2 (5) | 24.757 | 6.643 | 18.281 | 90.00 | 131.97 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.403 | 6.527 | 18.056 | 90.00 | 132.46 | 90.00 | -1457.260 eV | 0.78% | Download CIF |
| MACE-OFF | C2 (5) | 24.291 | 6.511 | 17.692 | 90.00 | 131.56 | 90.00 | -174076.640 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2 (5) | 24.765 | 6.645 | 18.282 | 90.00 | 131.97 | 90.00 | -1452.387 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 24.108 | 6.466 | 17.854 | 90.00 | 130.73 | 90.00 | -1457.251 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.122 | 6.454 | 17.644 | 90.00 | 130.41 | 90.00 | -174076.633 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | C2 (5) | 24.168 | 6.563 | 17.939 | 90.00 | 130.02 | 90.00 | -1452.269 eV | 1.09% | 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.