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) | 8.708 | 10.184 | 11.022 | 100.67 | 110.83 | 97.84 | - | - | Download CIF |
| MACE | P-1 (2) | 8.807 | 10.161 | 10.181 | 102.48 | 95.41 | 110.09 | -599.259 eV | 4.23% | Download CIF |
| MACE-OFF | P-1 (2) | 8.567 | 10.190 | 10.742 | 72.28 | 68.29 | 79.47 | -66520.429 kJ/mol | 8.97% | Download CIF |
| UMA Best | P-1 (2) | 8.713 | 10.191 | 11.026 | 100.65 | 110.81 | 97.86 | -596.553 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.809 | 10.074 | 10.165 | 102.39 | 95.00 | 108.62 | -599.257 eV | 4.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.487 | 9.938 | 11.112 | 100.23 | 112.13 | 99.21 | -66520.335 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.636 | 10.063 | 11.406 | 100.25 | 110.92 | 99.17 | -596.433 eV | 1.09% | 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.