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) | 14.605 | 7.954 | 22.776 | 90.00 | 120.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.534 | 7.809 | 21.827 | 90.00 | 120.61 | 90.00 | -1539.453 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 14.243 | 7.865 | 22.302 | 90.00 | 120.36 | 90.00 | -177068.371 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 14.608 | 7.955 | 22.781 | 90.00 | 120.24 | 90.00 | -1533.952 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.322 | 7.865 | 21.224 | 90.00 | 119.12 | 90.00 | -1539.558 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.251 | 8.322 | 21.991 | 90.00 | 118.60 | 90.00 | -177068.389 kJ/mol | 3.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.518 | 8.368 | 22.474 | 90.00 | 118.21 | 90.00 | -1533.743 eV | 2.52% | 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.