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) | 30.156 | 4.701 | 12.599 | 90.00 | 93.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 30.351 | 4.741 | 12.188 | 90.00 | 92.28 | 90.00 | -1239.261 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 29.671 | 4.708 | 12.202 | 90.00 | 92.57 | 90.00 | -118778.838 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 30.115 | 4.697 | 12.436 | 90.00 | 92.55 | 90.00 | -1234.439 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.292 | 5.186 | 12.682 | 90.00 | 93.78 | 90.00 | -1238.548 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 25.059 | 5.347 | 12.874 | 90.00 | 95.53 | 90.00 | -118778.545 kJ/mol | 5.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.849 | 5.169 | 12.966 | 90.00 | 94.23 | 90.00 | -1233.624 eV | 4.06% | 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.