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) | 5.929 | 10.112 | 10.502 | 90.00 | 123.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.525 | 9.526 | 10.047 | 90.00 | 122.59 | 90.00 | -336.063 eV | 2.91% | Download CIF |
| MACE-OFF | P21/c (14) | 5.588 | 9.697 | 9.764 | 90.00 | 118.19 | 90.00 | -31343.183 kJ/mol | 3.31% | Download CIF |
| UMA Best | P21/c (14) | 5.931 | 10.124 | 10.511 | 90.00 | 123.53 | 90.00 | -334.427 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.487 | 9.457 | 8.550 | 90.00 | 93.50 | 90.00 | -335.508 eV | 8.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.812 | 10.308 | 8.671 | 90.00 | 91.06 | 90.00 | -31342.773 kJ/mol | 6.57% | Download CIF |
| GAFF+UMA | P21 (4) | 6.548 | 10.175 | 8.454 | 90.00 | 94.68 | 90.00 | -332.409 eV | 7.77% | 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.