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 | C2 (5) | 23.533 | 5.363 | 18.146 | 90.00 | 114.31 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 23.250 | 5.253 | 18.203 | 90.00 | 114.47 | 90.00 | -1452.934 eV | 0.61% | Download CIF |
| MACE-OFF | C2 (5) | 23.024 | 5.104 | 18.064 | 90.00 | 113.15 | 90.00 | -154210.381 kJ/mol | 1.35% | Download CIF |
| UMA Best | C2 (5) | 23.540 | 5.364 | 18.151 | 90.00 | 114.30 | 90.00 | -1449.092 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 25.551 | 5.064 | 17.920 | 90.00 | 117.13 | 90.00 | -1453.166 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.912 | 5.066 | 17.776 | 90.00 | 116.73 | 90.00 | -154210.240 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | C2 (5) | 25.388 | 5.248 | 17.948 | 90.00 | 117.07 | 90.00 | -1448.786 eV | 2.11% | 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.