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) | 7.154 | 21.431 | 8.761 | 90.00 | 112.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.546 | 20.522 | 7.981 | 90.00 | 113.00 | 90.00 | -755.529 eV | 3.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.252 | 20.852 | 8.042 | 90.00 | 109.82 | 90.00 | -114184.472 kJ/mol | 2.33% | Download CIF |
| UMA Best | P21/c (14) | 7.205 | 21.620 | 8.617 | 90.00 | 112.33 | 90.00 | -752.768 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.545 | 20.163 | 8.168 | 90.00 | 113.73 | 90.00 | -755.573 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.451 | 20.351 | 8.202 | 90.00 | 111.61 | 90.00 | -114184.458 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.509 | 20.521 | 8.230 | 90.00 | 111.46 | 90.00 | -752.588 eV | 2.68% | 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.