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) | 8.499 | 14.798 | 13.394 | 90.00 | 123.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.641 | 14.976 | 13.162 | 90.00 | 127.00 | 90.00 | -886.258 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 8.196 | 15.109 | 12.865 | 90.00 | 122.55 | 90.00 | -145594.856 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 8.506 | 14.812 | 13.415 | 90.00 | 123.76 | 90.00 | -881.960 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.578 | 15.068 | 13.079 | 90.00 | 126.61 | 90.00 | -886.255 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.309 | 14.155 | 13.240 | 90.00 | 121.23 | 90.00 | -145594.607 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.427 | 14.322 | 13.297 | 90.00 | 119.70 | 90.00 | -881.547 eV | 1.17% | 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.