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) | 18.754 | 9.075 | 26.193 | 90.00 | 102.75 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 18.483 | 8.657 | 25.363 | 90.00 | 101.90 | 90.00 | -2845.451 eV | 1.62% | Download CIF |
| MACE-OFF | P21 (4) | 18.574 | 8.968 | 25.749 | 90.00 | 102.00 | 90.00 | -312801.361 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 18.757 | 9.076 | 26.195 | 90.00 | 102.75 | 90.00 | -2831.541 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 18.417 | 8.684 | 25.639 | 90.00 | 101.51 | 90.00 | -2845.143 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 18.917 | 8.851 | 25.738 | 90.00 | 102.53 | 90.00 | -312801.040 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 19.106 | 8.971 | 26.158 | 90.00 | 103.00 | 90.00 | -2831.002 eV | 0.55% | 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.