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) | 52.275 | 5.361 | 14.021 | 90.00 | 104.95 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 51.612 | 5.247 | 14.012 | 90.00 | 105.73 | 90.00 | -2492.966 eV | 0.65% | Download CIF |
| MACE-OFF | C2 (5) | 52.447 | 5.176 | 13.695 | 90.00 | 104.26 | 90.00 | -281872.950 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2 (5) | 52.287 | 5.361 | 14.024 | 90.00 | 104.95 | 90.00 | -2485.355 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 51.950 | 5.165 | 14.096 | 90.00 | 105.66 | 90.00 | -2492.968 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 52.856 | 5.084 | 13.739 | 90.00 | 104.07 | 90.00 | -281873.059 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | C2 (5) | 51.614 | 5.412 | 14.046 | 90.00 | 105.23 | 90.00 | -2485.018 eV | 0.43% | 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.