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/c (15) | 29.467 | 9.559 | 13.142 | 90.00 | 99.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.630 | 9.663 | 13.070 | 90.00 | 99.20 | 90.00 | -2526.955 eV | 0.38% | Download CIF |
| MACE-OFF | C2/c (15) | 29.125 | 9.541 | 12.986 | 90.00 | 99.40 | 90.00 | -253939.313 kJ/mol | 0.42% | Download CIF |
| UMA Best | C2/c (15) | 29.470 | 9.560 | 13.144 | 90.00 | 99.39 | 90.00 | -2518.775 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.595 | 9.781 | 12.996 | 90.00 | 100.60 | 90.00 | -2527.066 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.591 | 9.991 | 12.873 | 90.00 | 101.14 | 90.00 | -253939.536 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.688 | 9.416 | 13.261 | 90.00 | 100.77 | 90.00 | -2518.513 eV | 0.65% | 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.