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) | 15.773 | 9.168 | 17.113 | 90.00 | 120.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.029 | 8.585 | 16.094 | 90.00 | 117.49 | 90.00 | -1389.356 eV | 2.58% | Download CIF |
| MACE-OFF | P21/c (14) | 15.094 | 9.139 | 16.773 | 90.00 | 119.50 | 90.00 | -144187.321 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 15.766 | 9.168 | 17.112 | 90.00 | 120.21 | 90.00 | -1383.278 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.012 | 8.509 | 16.133 | 90.00 | 117.17 | 90.00 | -1389.361 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.511 | 8.857 | 16.943 | 90.00 | 117.14 | 90.00 | -144187.394 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.915 | 8.891 | 17.160 | 90.00 | 117.32 | 90.00 | -1383.085 eV | 1.72% | 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.