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) | 19.238 | 12.755 | 15.148 | 90.00 | 124.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.277 | 12.352 | 15.369 | 90.00 | 121.94 | 90.00 | -2046.991 eV | 1.85% | Download CIF |
| MACE-OFF | C2/c (15) | 18.657 | 12.534 | 14.568 | 90.00 | 125.61 | 90.00 | -229157.119 kJ/mol | 1.52% | Download CIF |
| UMA Best | C2/c (15) | 19.050 | 12.763 | 15.075 | 90.00 | 124.47 | 90.00 | -2040.203 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.291 | 12.350 | 15.371 | 90.00 | 122.01 | 90.00 | -2046.989 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.729 | 12.557 | 14.701 | 90.00 | 126.25 | 90.00 | -229157.034 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.028 | 12.666 | 15.001 | 90.00 | 125.78 | 90.00 | -2040.183 eV | 0.57% | 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.