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) | 10.064 | 5.116 | 39.301 | 90.00 | 93.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.106 | 5.065 | 42.249 | 90.00 | 94.91 | 90.00 | -1362.074 eV | 3.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.969 | 5.059 | 38.857 | 90.00 | 92.77 | 90.00 | -135154.786 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 10.069 | 5.118 | 39.324 | 90.00 | 93.29 | 90.00 | -1359.256 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.744 | 4.988 | 36.872 | 90.00 | 93.14 | 90.00 | -1360.867 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.370 | 5.024 | 36.561 | 90.00 | 92.21 | 90.00 | -135154.679 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.584 | 5.070 | 37.338 | 90.00 | 92.49 | 90.00 | -1358.877 eV | 1.92% | 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.