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) | 9.756 | 8.431 | 25.456 | 90.00 | 105.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.573 | 8.324 | 23.308 | 90.00 | 105.83 | 90.00 | -1265.451 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 9.559 | 8.217 | 24.847 | 90.00 | 106.13 | 90.00 | -153592.582 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 9.717 | 8.386 | 25.261 | 90.00 | 105.19 | 90.00 | -1260.224 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.451 | 8.392 | 23.510 | 90.00 | 106.00 | 90.00 | -1265.452 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.103 | 8.499 | 24.761 | 90.00 | 104.69 | 90.00 | -153592.645 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.282 | 8.651 | 24.826 | 90.00 | 104.04 | 90.00 | -1260.297 eV | 1.76% | 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.