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/c (14) | 8.533 | 8.610 | 19.847 | 90.00 | 99.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.352 | 9.020 | 18.688 | 90.00 | 99.45 | 90.00 | -1013.024 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.550 | 8.559 | 18.346 | 90.00 | 99.54 | 90.00 | -103659.722 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.511 | 8.544 | 19.503 | 90.00 | 100.48 | 90.00 | -1010.501 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.522 | 8.332 | 20.498 | 90.00 | 95.76 | 90.00 | -1012.452 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.466 | 7.860 | 20.009 | 90.00 | 97.28 | 90.00 | -103659.441 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.423 | 8.227 | 20.317 | 90.00 | 97.55 | 90.00 | -1010.468 eV | 1.50% | 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.