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 | Fdd2 (43) | 7.937 | 33.466 | 14.952 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 7.446 | 32.868 | 14.592 | 90.00 | 90.00 | 90.00 | -2532.518 eV | 1.73% | Download CIF |
| MACE-OFF | Fdd2 (43) | 7.944 | 32.937 | 14.886 | 90.00 | 90.00 | 90.00 | -307181.962 kJ/mol | 0.35% | Download CIF |
| UMA Best | Fdd2 (43) | 7.908 | 33.444 | 14.874 | 90.00 | 90.00 | 90.00 | -2519.497 eV | 0.16% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 8.051 | 33.599 | 13.560 | 90.00 | 90.00 | 90.00 | -1266.435 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 8.158 | 32.451 | 14.454 | 90.00 | 90.00 | 90.00 | -153591.063 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 8.561 | 32.883 | 14.472 | 90.00 | 90.00 | 90.00 | -1259.274 eV | 2.14% | 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.