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 | P21/c (14) | 11.068 | 7.363 | 17.378 | 90.00 | 101.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.763 | 7.101 | 17.106 | 90.00 | 101.23 | 90.00 | -948.501 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.753 | 7.145 | 16.926 | 90.00 | 101.26 | 90.00 | -103986.650 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 11.068 | 7.360 | 17.378 | 90.00 | 101.10 | 90.00 | -943.619 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.243 | 7.068 | 17.421 | 90.00 | 97.88 | 90.00 | -948.702 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.486 | 7.080 | 17.336 | 90.00 | 101.34 | 90.00 | -103986.702 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.869 | 7.283 | 17.435 | 90.00 | 101.90 | 90.00 | -943.602 eV | 0.61% | 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.