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 | Cc (9) | 13.677 | 19.243 | 18.429 | 90.00 | 94.14 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 12.849 | 18.216 | 17.485 | 90.00 | 91.12 | 90.00 | -3159.239 eV | 3.03% | Download CIF |
| MACE-OFF | Cc (9) | 13.158 | 18.790 | 18.047 | 90.00 | 93.87 | 90.00 | -361883.684 kJ/mol | 1.39% | Download CIF |
| UMA Best | Cc (9) | 13.519 | 19.177 | 18.383 | 90.00 | 93.98 | 90.00 | -3144.570 eV | 0.31% | Download CIF |
| GAFF+MACE | Cc (9) | 12.910 | 18.289 | 17.571 | 90.00 | 91.79 | 90.00 | -3159.204 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.213 | 18.615 | 17.989 | 90.00 | 93.96 | 90.00 | -361883.573 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Cc (9) | 13.495 | 18.939 | 18.312 | 90.00 | 93.87 | 90.00 | -3144.333 eV | 0.62% | 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.