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 (5) | 25.868 | 5.321 | 19.522 | 90.00 | 124.92 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 25.720 | 5.107 | 19.274 | 90.00 | 123.87 | 90.00 | -1476.828 eV | 1.07% | Download CIF |
| MACE-OFF | C2 (5) | 25.116 | 5.068 | 19.055 | 90.00 | 123.90 | 90.00 | -138066.782 kJ/mol | 1.77% | Download CIF |
| UMA Best | C2 (5) | 25.729 | 5.185 | 19.470 | 90.00 | 124.56 | 90.00 | -1472.190 eV | 0.59% | Download CIF |
| GAFF+MACE | C2 (5) | 25.377 | 5.169 | 20.181 | 90.00 | 128.36 | 90.00 | -1476.329 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.944 | 5.039 | 19.950 | 90.00 | 127.95 | 90.00 | -138066.500 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | C2 (5) | 25.607 | 5.186 | 20.170 | 90.00 | 127.98 | 90.00 | -1471.644 eV | 1.43% | 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.