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) | 22.466 | 8.902 | 20.945 | 90.00 | 107.24 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.202 | 8.480 | 20.383 | 90.00 | 108.28 | 90.00 | -2483.267 eV | 1.53% | Download CIF |
| MACE-OFF | C2 (5) | 22.453 | 8.729 | 20.235 | 90.00 | 107.95 | 90.00 | -285350.407 kJ/mol | 0.96% | Download CIF |
| UMA Best | C2 (5) | 22.565 | 8.862 | 20.811 | 90.00 | 107.25 | 90.00 | -2474.144 eV | 0.26% | Download CIF |
| GAFF+MACE | C2 (5) | 22.110 | 8.442 | 20.452 | 90.00 | 108.73 | 90.00 | -2483.312 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.042 | 8.558 | 20.720 | 90.00 | 108.49 | 90.00 | -285350.245 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2 (5) | 22.202 | 8.632 | 21.380 | 90.00 | 108.43 | 90.00 | -2473.952 eV | 1.16% | 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.