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) | 10.557 | 10.475 | 12.857 | 90.00 | 91.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.225 | 10.795 | 12.369 | 90.00 | 97.14 | 90.00 | -911.481 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 10.285 | 10.426 | 12.693 | 90.00 | 91.09 | 90.00 | -115505.510 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 10.521 | 10.491 | 12.844 | 90.00 | 91.42 | 90.00 | -907.176 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.598 | 11.094 | 13.127 | 90.00 | 117.45 | 90.00 | -909.393 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.427 | 11.179 | 13.900 | 90.00 | 120.00 | 90.00 | -115504.609 kJ/mol | 5.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.814 | 11.301 | 13.534 | 90.00 | 117.94 | 90.00 | -905.293 eV | 5.06% | 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.