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) | 5.600 | 24.290 | 7.740 | 90.00 | 96.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.611 | 24.094 | 7.493 | 90.00 | 96.05 | 90.00 | -710.450 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 5.453 | 24.063 | 7.717 | 90.00 | 95.28 | 90.00 | -95054.260 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 5.603 | 24.306 | 7.742 | 90.00 | 96.23 | 90.00 | -706.938 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.622 | 24.409 | 7.387 | 90.00 | 94.08 | 90.00 | -710.457 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.984 | 24.807 | 7.865 | 90.00 | 90.41 | 90.00 | -95054.168 kJ/mol | 3.00% | Download CIF |
| GAFF+UMA | P21 (4) | 5.239 | 25.464 | 7.853 | 90.00 | 91.40 | 90.00 | -706.795 eV | 2.57% | 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.