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) | 10.186 | 17.467 | 9.133 | 90.00 | 92.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.581 | 17.398 | 9.121 | 90.00 | 92.57 | 90.00 | -1040.559 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 9.867 | 17.035 | 9.032 | 90.00 | 94.24 | 90.00 | -118571.955 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 10.047 | 17.363 | 9.112 | 90.00 | 93.60 | 90.00 | -1036.582 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.718 | 17.278 | 9.129 | 90.00 | 91.80 | 90.00 | -1040.531 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.551 | 16.890 | 8.616 | 90.00 | 95.45 | 90.00 | -118571.919 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.692 | 17.109 | 8.693 | 90.00 | 94.83 | 90.00 | -1036.386 eV | 2.20% | 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.