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) | 32.135 | 7.179 | 16.789 | 90.00 | 98.82 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.279 | 7.176 | 16.573 | 90.00 | 96.14 | 90.00 | -2559.258 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 31.978 | 6.939 | 16.469 | 90.00 | 97.55 | 90.00 | -270377.476 kJ/mol | 1.07% | Download CIF |
| UMA | C2/c (15) | 32.229 | 7.080 | 16.707 | 90.00 | 97.90 | 90.00 | -2549.517 eV | 0.45% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.289 | 7.221 | 16.673 | 90.00 | 93.54 | 90.00 | -2559.734 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.429 | 6.997 | 16.322 | 90.00 | 96.22 | 90.00 | -270377.783 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 31.939 | 7.155 | 16.661 | 90.00 | 98.15 | 90.00 | -2549.295 eV | 0.34% | 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.