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) | 11.755 | 6.488 | 22.344 | 90.00 | 91.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.259 | 6.655 | 20.559 | 90.00 | 94.44 | 90.00 | -1177.020 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.718 | 6.401 | 21.928 | 90.00 | 90.45 | 90.00 | -140700.026 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 11.800 | 6.505 | 22.502 | 90.00 | 91.20 | 90.00 | -1168.927 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.232 | 6.484 | 21.215 | 90.00 | 92.60 | 90.00 | -1176.533 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.998 | 6.382 | 21.519 | 90.00 | 92.17 | 90.00 | -140700.016 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.028 | 6.563 | 22.113 | 90.00 | 93.49 | 90.00 | -1168.860 eV | 0.96% | 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.