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/c (15) | 25.278 | 7.085 | 16.360 | 90.00 | 125.51 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 25.273 | 7.086 | 16.366 | 90.00 | 125.54 | 90.00 | -1555.441 eV | 0.01% | Download CIF |
| MACE-OFF | C2/c (15) | 24.106 | 7.189 | 15.333 | 90.00 | 124.04 | 90.00 | -157191.144 kJ/mol | 2.20% | Download CIF |
| UMA | C2/c (15) | 25.123 | 7.102 | 16.324 | 90.00 | 125.97 | 90.00 | -1549.525 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.517 | 6.603 | 17.550 | 90.00 | 124.94 | 90.00 | -1555.319 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.903 | 6.817 | 16.315 | 90.00 | 120.93 | 90.00 | -157190.545 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.245 | 6.728 | 17.290 | 90.00 | 123.62 | 90.00 | -1548.974 eV | 1.99% | 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.