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 | Pccn (56) | 19.247 | 26.328 | 8.435 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 19.615 | 25.999 | 8.399 | 90.00 | 90.00 | 90.00 | -2886.929 eV | 0.60% | Download CIF |
| MACE-OFF | Pccn (56) | 19.056 | 25.966 | 8.200 | 90.00 | 90.00 | 90.00 | -324539.525 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pccn (56) | 19.251 | 26.332 | 8.437 | 90.00 | 90.00 | 90.00 | -2882.683 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 19.788 | 25.101 | 8.464 | 90.00 | 90.00 | 90.00 | -2886.501 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 19.211 | 25.343 | 8.209 | 90.00 | 90.00 | 90.00 | -324539.482 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pccn (56) | 19.425 | 25.690 | 8.462 | 90.00 | 90.00 | 90.00 | -2882.388 eV | 0.61% | 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.