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 | P21/c (14) | 6.878 | 8.640 | 12.857 | 90.00 | 94.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.052 | 8.040 | 13.326 | 90.00 | 98.56 | 90.00 | -525.714 eV | 2.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.744 | 8.203 | 12.913 | 90.00 | 93.16 | 90.00 | -67958.279 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 6.962 | 8.628 | 12.852 | 90.00 | 94.71 | 90.00 | -524.241 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.822 | 8.361 | 13.120 | 90.00 | 90.50 | 90.00 | -526.274 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.647 | 8.175 | 13.086 | 90.00 | 93.97 | 90.00 | -67958.283 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.993 | 8.593 | 12.890 | 90.00 | 94.58 | 90.00 | -524.190 eV | 0.43% | 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.