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) | 14.842 | 6.510 | 19.394 | 90.00 | 94.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.487 | 6.468 | 18.754 | 90.00 | 95.03 | 90.00 | -1236.005 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 14.587 | 6.444 | 19.046 | 90.00 | 94.19 | 90.00 | -140790.585 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 14.855 | 6.519 | 19.413 | 90.00 | 94.53 | 90.00 | -1230.544 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 14.459 | 6.484 | 18.825 | 90.00 | 94.80 | 90.00 | -1235.956 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.537 | 6.501 | 19.070 | 90.00 | 94.64 | 90.00 | -140790.566 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21 (4) | 14.769 | 6.606 | 19.301 | 90.00 | 94.76 | 90.00 | -1230.458 eV | 0.43% | 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.