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) | 36.246 | 4.542 | 6.631 | 90.00 | 93.98 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 36.154 | 4.461 | 6.454 | 90.00 | 97.04 | 90.00 | -757.144 eV | 1.07% | Download CIF |
| MACE-OFF | C2 (5) | 36.398 | 4.289 | 6.603 | 90.00 | 94.94 | 90.00 | -91342.333 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2 (5) | 36.276 | 4.544 | 6.633 | 90.00 | 94.00 | 90.00 | -755.115 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.421 | 4.394 | 36.788 | 90.00 | 91.82 | 90.00 | -757.104 eV | 90.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.443 | 4.312 | 37.141 | 90.00 | 94.09 | 90.00 | -91342.229 kJ/mol | 91.25% | Download CIF |
| GAFF+UMA | C2 (5) | 36.854 | 4.602 | 6.400 | 90.00 | 92.14 | 90.00 | -755.026 eV | 1.25% | 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.