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 (4) | 9.534 | 8.727 | 13.202 | 90.00 | 91.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.494 | 8.656 | 13.067 | 90.00 | 91.45 | 90.00 | -767.714 eV | 0.38% | Download CIF |
| MACE-OFF | P21 (4) | 9.358 | 8.235 | 13.365 | 90.00 | 91.15 | 90.00 | -77017.636 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21 (4) | 9.539 | 8.732 | 13.214 | 90.00 | 91.55 | 90.00 | -765.473 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.181 | 8.944 | 13.032 | 90.00 | 91.40 | 90.00 | -767.444 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.262 | 8.317 | 13.427 | 90.00 | 90.76 | 90.00 | -77017.649 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 9.453 | 8.774 | 13.244 | 90.00 | 91.38 | 90.00 | -765.425 eV | 0.30% | 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.