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) | 7.154 | 8.258 | 20.444 | 90.00 | 105.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.965 | 8.328 | 22.020 | 90.00 | 105.11 | 90.00 | -769.771 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 7.189 | 8.236 | 19.971 | 90.00 | 104.95 | 90.00 | -134061.433 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 7.212 | 8.322 | 20.598 | 90.00 | 104.16 | 90.00 | -766.858 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.061 | 7.957 | 21.254 | 90.00 | 100.11 | 90.00 | -768.753 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.180 | 7.926 | 20.249 | 90.00 | 100.35 | 90.00 | -134061.201 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.210 | 8.066 | 20.990 | 90.00 | 101.27 | 90.00 | -766.602 eV | 1.31% | 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.