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) | 16.176 | 10.990 | 21.828 | 90.00 | 119.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.072 | 10.865 | 21.694 | 90.00 | 120.19 | 90.00 | -2199.531 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 15.571 | 10.699 | 21.017 | 90.00 | 118.07 | 90.00 | -233089.707 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 16.118 | 10.950 | 21.671 | 90.00 | 119.06 | 90.00 | -2188.592 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.867 | 10.818 | 21.978 | 90.00 | 119.68 | 90.00 | -2199.309 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.280 | 10.691 | 21.121 | 90.00 | 117.01 | 90.00 | -233089.698 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.443 | 10.858 | 21.556 | 90.00 | 116.25 | 90.00 | -2188.525 eV | 1.48% | 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.