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) | 23.507 | 6.582 | 29.873 | 90.00 | 125.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.603 | 6.579 | 28.905 | 90.00 | 125.18 | 90.00 | -2472.525 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 23.447 | 6.478 | 29.646 | 90.00 | 125.66 | 90.00 | -281581.261 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 23.516 | 6.582 | 29.880 | 90.00 | 125.37 | 90.00 | -2461.155 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.281 | 6.608 | 28.807 | 90.00 | 124.14 | 90.00 | -2472.343 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.273 | 6.543 | 29.102 | 90.00 | 123.76 | 90.00 | -281581.578 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.296 | 6.621 | 29.930 | 90.00 | 125.23 | 90.00 | -2460.982 eV | 0.30% | 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.