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 | Cc (9) | 10.109 | 18.489 | 10.727 | 90.00 | 90.01 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.991 | 18.179 | 10.581 | 90.00 | 92.21 | 90.00 | -1320.547 eV | 0.90% | Download CIF |
| MACE-OFF | Cc (9) | 9.998 | 18.141 | 10.501 | 90.00 | 91.45 | 90.00 | -137581.109 kJ/mol | 0.98% | Download CIF |
| UMA Best | Cc (9) | 10.111 | 18.493 | 10.729 | 90.00 | 90.01 | 90.00 | -1317.102 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 9.982 | 18.125 | 10.594 | 90.00 | 92.24 | 90.00 | -1320.563 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.930 | 18.239 | 10.539 | 90.00 | 92.42 | 90.00 | -137581.097 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Cc (9) | 10.017 | 18.607 | 10.610 | 90.00 | 92.18 | 90.00 | -1316.959 eV | 0.64% | 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.