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) | 8.535 | 16.298 | 13.688 | 90.00 | 122.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.838 | 15.862 | 14.791 | 90.00 | 125.56 | 90.00 | -1101.305 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.456 | 16.254 | 13.589 | 90.00 | 122.53 | 90.00 | -138137.445 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 8.581 | 16.393 | 13.807 | 90.00 | 122.37 | 90.00 | -1096.323 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.458 | 15.827 | 14.988 | 90.00 | 123.80 | 90.00 | -1101.283 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.281 | 16.217 | 13.821 | 90.00 | 121.99 | 90.00 | -138137.435 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.537 | 16.425 | 14.183 | 90.00 | 123.15 | 90.00 | -1096.335 eV | 0.83% | 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.