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/c (15) | 54.739 | 5.622 | 36.439 | 90.00 | 121.65 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 54.931 | 5.497 | 36.250 | 90.00 | 121.81 | 90.00 | -6325.247 eV | 0.53% | Download CIF |
| MACE-OFF | C2/c (15) | 54.317 | 5.387 | 35.921 | 90.00 | 121.38 | 90.00 | -585298.514 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 54.743 | 5.621 | 36.436 | 90.00 | 121.64 | 90.00 | -6301.546 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 54.865 | 5.481 | 36.727 | 90.00 | 122.21 | 90.00 | -6324.960 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 54.320 | 5.405 | 36.469 | 90.00 | 121.77 | 90.00 | -585297.573 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 54.853 | 5.547 | 36.711 | 90.00 | 122.08 | 90.00 | -6300.827 eV | 0.42% | 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.