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 | P-1 (2) | 7.105 | 10.383 | 10.839 | 95.88 | 92.90 | 95.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.153 | 10.246 | 10.446 | 97.84 | 92.43 | 93.01 | -531.222 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 6.970 | 10.321 | 10.609 | 96.35 | 93.08 | 95.15 | -64330.456 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.106 | 10.393 | 10.844 | 95.89 | 92.90 | 95.33 | -528.810 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.209 | 10.175 | 10.458 | 101.14 | 97.85 | 93.24 | -531.121 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.103 | 10.224 | 10.636 | 102.76 | 94.41 | 98.00 | -64330.461 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.169 | 10.222 | 11.025 | 102.09 | 91.65 | 99.25 | -528.731 eV | 1.75% | 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.