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) | 9.848 | 9.361 | 13.373 | 90.00 | 122.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.709 | 9.309 | 13.213 | 90.00 | 122.80 | 90.00 | -693.869 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 9.639 | 9.150 | 13.146 | 90.00 | 121.81 | 90.00 | -86415.720 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.861 | 9.370 | 13.394 | 90.00 | 122.19 | 90.00 | -691.777 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.428 | 9.614 | 13.280 | 90.00 | 123.46 | 90.00 | -693.930 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.591 | 9.194 | 13.174 | 90.00 | 121.95 | 90.00 | -86415.723 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.735 | 9.467 | 13.523 | 90.00 | 122.50 | 90.00 | -691.754 eV | 0.60% | 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.