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 | C2/c (15) | 15.097 | 6.008 | 41.938 | 90.00 | 95.20 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.517 | 5.782 | 41.995 | 90.00 | 92.55 | 90.00 | -2464.207 eV | 1.54% | Download CIF |
| MACE-OFF | C2/c (15) | 13.875 | 5.871 | 42.025 | 90.00 | 94.52 | 90.00 | -242193.955 kJ/mol | 1.83% | Download CIF |
| UMA Best | C2/c (15) | 15.089 | 6.007 | 41.957 | 90.00 | 95.21 | 90.00 | -2456.986 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.882 | 5.650 | 41.461 | 90.00 | 92.47 | 90.00 | -2463.525 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.677 | 5.678 | 40.773 | 90.00 | 96.00 | 90.00 | -242193.733 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.369 | 5.751 | 40.939 | 90.00 | 95.20 | 90.00 | -2456.576 eV | 1.41% | 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.