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) | 10.245 | 13.679 | 14.184 | 90.00 | 129.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.063 | 13.068 | 14.579 | 90.00 | 130.40 | 90.00 | -1030.158 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.093 | 13.433 | 13.962 | 90.00 | 129.49 | 90.00 | -136174.543 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.263 | 13.619 | 14.235 | 90.00 | 129.20 | 90.00 | -1026.081 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.065 | 13.068 | 14.584 | 90.00 | 130.45 | 90.00 | -1030.156 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.028 | 13.452 | 13.828 | 90.00 | 129.18 | 90.00 | -136174.548 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.103 | 13.491 | 14.162 | 90.00 | 127.08 | 90.00 | -1025.924 eV | 0.68% | 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.