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) | 16.710 | 3.904 | 22.207 | 90.00 | 128.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.753 | 3.915 | 22.211 | 90.00 | 128.19 | 90.00 | -778.773 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 16.363 | 3.769 | 21.577 | 90.00 | 127.80 | 90.00 | -88948.211 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 16.725 | 3.904 | 22.211 | 90.00 | 128.16 | 90.00 | -776.597 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.556 | 4.020 | 21.851 | 90.00 | 127.18 | 90.00 | -778.767 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.803 | 4.111 | 20.252 | 90.00 | 125.16 | 90.00 | -88948.156 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.146 | 4.102 | 20.964 | 90.00 | 125.53 | 90.00 | -776.562 eV | 2.59% | 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.