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) | 6.462 | 8.983 | 13.447 | 90.00 | 100.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.437 | 8.973 | 12.284 | 90.00 | 96.46 | 90.00 | -500.745 eV | 1.87% | Download CIF |
| MACE-OFF | P21 (4) | 6.288 | 8.697 | 13.112 | 90.00 | 100.31 | 90.00 | -57018.251 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 6.419 | 8.927 | 13.347 | 90.00 | 99.82 | 90.00 | -499.286 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 6.478 | 8.986 | 12.200 | 90.00 | 95.98 | 90.00 | -500.738 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.363 | 8.783 | 12.614 | 90.00 | 97.58 | 90.00 | -57018.147 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21 (4) | 6.518 | 9.069 | 12.778 | 90.00 | 97.99 | 90.00 | -499.113 eV | 1.34% | 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.