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 | P1 (1) | 7.365 | 8.692 | 10.409 | 95.71 | 101.33 | 111.30 | - | - | Download CIF |
| MACE | P1 (1) | 7.109 | 8.559 | 10.142 | 97.01 | 101.16 | 109.19 | -379.399 eV | 1.59% | Download CIF |
| MACE-OFF | P1 (1) | 7.291 | 8.650 | 10.333 | 95.80 | 101.22 | 111.13 | -45705.609 kJ/mol | 0.40% | Download CIF |
| UMA Best | P1 (1) | 7.381 | 8.719 | 10.428 | 95.76 | 101.28 | 111.27 | -377.492 eV | 0.13% | Download CIF |
| GAFF+MACE | P1 (1) | 7.151 | 8.816 | 10.181 | 114.33 | 101.53 | 100.10 | -379.537 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.250 | 8.831 | 10.095 | 113.17 | 102.31 | 101.43 | -45705.661 kJ/mol | 3.65% | Download CIF |
| GAFF+UMA | P1 (1) | 7.430 | 8.877 | 10.292 | 112.65 | 102.36 | 101.08 | -377.517 eV | 3.30% | 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.