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 | P1 (1) | 6.983 | 7.376 | 35.859 | 90.00 | 90.00 | 118.25 | - | - | Download CIF |
| MACE | Fdd2 (43) | 13.328 | 35.231 | 6.769 | 90.00 | 90.00 | 90.00 | -2152.251 eV | 94.23% | Download CIF |
| MACE-OFF | Fdd2 (43) | 13.056 | 34.698 | 6.863 | 90.00 | 90.00 | 90.00 | -256441.126 kJ/mol | 92.33% | Download CIF |
| UMA | Fdd2 (43) | 12.996 | 35.870 | 6.986 | 90.00 | 90.00 | 90.00 | -2146.719 eV | 94.78% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 13.352 | 35.241 | 6.719 | 90.00 | 90.00 | 90.00 | -1076.215 eV | 94.33% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.826 | 12.964 | 18.066 | 90.00 | 100.88 | 90.00 | -64110.226 kJ/mol | 24.90% | Download CIF |
| GAFF+UMA Best | P1 (1) | 6.855 | 7.340 | 18.571 | 85.06 | 79.37 | 62.16 | -536.650 eV | 15.06% | 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.