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 | Pc (7) | 8.267 | 10.488 | 14.681 | 90.00 | 102.90 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.267 | 10.301 | 14.964 | 90.00 | 103.59 | 90.00 | -835.407 eV | 0.68% | Download CIF |
| MACE-OFF | Pc (7) | 8.112 | 10.397 | 14.564 | 90.00 | 102.04 | 90.00 | -97693.519 kJ/mol | 0.67% | Download CIF |
| UMA Best | Pc (7) | 8.293 | 10.496 | 14.743 | 90.00 | 102.97 | 90.00 | -833.138 eV | 0.14% | Download CIF |
| GAFF+MACE | Pc (7) | 8.215 | 10.232 | 14.899 | 90.00 | 101.45 | 90.00 | -835.387 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.074 | 10.309 | 14.658 | 90.00 | 99.37 | 90.00 | -97693.456 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pc (7) | 8.267 | 10.354 | 14.864 | 90.00 | 100.54 | 90.00 | -833.060 eV | 0.64% | 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.