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 (4) | 9.655 | 11.613 | 10.835 | 90.00 | 99.57 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.196 | 11.346 | 10.446 | 90.00 | 101.18 | 90.00 | -778.165 eV | 1.92% | Download CIF |
| MACE-OFF | P21 (4) | 9.405 | 11.379 | 10.386 | 90.00 | 98.58 | 90.00 | -79314.820 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21 (4) | 9.617 | 11.561 | 10.736 | 90.00 | 99.14 | 90.00 | -775.374 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 9.168 | 11.433 | 10.357 | 90.00 | 101.56 | 90.00 | -778.164 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.442 | 11.374 | 10.291 | 90.00 | 99.72 | 90.00 | -79314.795 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 9.622 | 11.469 | 10.465 | 90.00 | 100.43 | 90.00 | -775.345 eV | 0.91% | 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.