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) | 10.201 | 8.515 | 14.573 | 90.00 | 101.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.861 | 8.520 | 14.294 | 90.00 | 102.60 | 90.00 | -805.137 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.076 | 8.237 | 14.248 | 90.00 | 100.02 | 90.00 | -105627.398 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 10.138 | 8.483 | 14.511 | 90.00 | 101.07 | 90.00 | -801.678 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.847 | 8.378 | 14.521 | 90.00 | 104.16 | 90.00 | -805.154 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.110 | 8.135 | 14.327 | 90.00 | 100.76 | 90.00 | -105627.394 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.197 | 8.320 | 14.781 | 90.00 | 102.04 | 90.00 | -801.636 eV | 0.69% | 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.