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 (4) | 10.483 | 6.601 | 15.845 | 90.00 | 98.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.676 | 6.545 | 15.456 | 90.00 | 101.71 | 90.00 | -689.137 eV | 1.12% | Download CIF |
| MACE-OFF | P21 (4) | 10.334 | 6.624 | 15.532 | 90.00 | 98.49 | 90.00 | -77938.092 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 10.488 | 6.604 | 15.856 | 90.00 | 98.94 | 90.00 | -687.243 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.331 | 6.567 | 16.103 | 90.00 | 104.26 | 90.00 | -689.001 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.222 | 6.666 | 16.435 | 90.00 | 103.92 | 90.00 | -77937.969 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21 (4) | 10.333 | 6.665 | 16.586 | 90.00 | 103.92 | 90.00 | -687.128 eV | 1.64% | 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.