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) | 7.381 | 8.209 | 23.535 | 87.93 | 89.89 | 88.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.694 | 8.042 | 22.287 | 85.67 | 89.16 | 88.74 | -980.582 eV | 2.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.202 | 8.156 | 22.922 | 94.44 | 90.04 | 91.23 | -115774.436 kJ/mol | 1.83% | Download CIF |
| UMA Best | P-1 (2) | 7.375 | 8.213 | 23.534 | 87.88 | 89.91 | 88.35 | -972.437 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.929 | 7.690 | 23.701 | 90.00 | 102.21 | 90.00 | -980.001 eV | 3.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.148 | 7.511 | 23.063 | 90.00 | 103.05 | 90.00 | -115774.105 kJ/mol | 5.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.168 | 8.030 | 23.434 | 90.00 | 101.86 | 90.00 | -972.353 eV | 3.66% | 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.