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 | C2 (5) | 28.763 | 7.413 | 19.815 | 90.00 | 122.78 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 28.110 | 7.383 | 19.715 | 90.00 | 126.10 | 90.00 | -2389.228 eV | 0.84% | Download CIF |
| MACE-OFF | C2 (5) | 28.366 | 7.224 | 19.481 | 90.00 | 123.13 | 90.00 | -270721.015 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2 (5) | 28.802 | 7.309 | 19.689 | 90.00 | 122.55 | 90.00 | -2376.523 eV | 0.38% | Download CIF |
| GAFF+MACE | C2 (5) | 28.126 | 7.376 | 19.664 | 90.00 | 126.00 | 90.00 | -2389.213 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 28.390 | 6.986 | 19.225 | 90.00 | 120.86 | 90.00 | -270720.881 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | C2 (5) | 28.547 | 7.117 | 19.574 | 90.00 | 121.01 | 90.00 | -2376.494 eV | 1.16% | 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.