polymlp-00098 (Ta-2024-07-19)¶
Energy distribution
![../../../../_images/distribution2747.png](../../../../_images/distribution2747.png)
Prototype structure energy
![../../../../_images/polymlp_icsd_pred572.png](../../../../_images/polymlp_icsd_pred572.png)
Equation of state
![../../../../_images/polymlp_eos572.png](../../../../_images/polymlp_eos572.png)
Equation of state for each structure
![../../../../_images/polymlp_eos_sep572.png](../../../../_images/polymlp_eos_sep572.png)
Phonon density of states
![../../../../_images/polymlp_phonon_dos572.png](../../../../_images/polymlp_phonon_dos572.png)
Prototype structure energy
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-76156-[bcc-W] |
-8.19452 |
-8.19484 |
icsd-246446-[Bi(III)] |
-8.19452 |
-8.19484 |
icsd-648333-[Pa] |
-8.19452 |
-8.19484 |
icsd-43216-[Sn(tI2)] |
-8.19452 |
-8.19484 |
icsd-656457-[Po(hR1)] |
-8.19452 |
-8.19484 |
icsd-42679-[Sb(mP4)] |
-8.19452 |
-8.19492 |
icsd-194468-[I2] |
-8.19452 |
-8.19513 |
icsd-52412-[Sc] |
-8.19452 |
-8.19492 |
icsd-182760-[C(C2/m)] |
-8.19452 |
-8.19491 |
icsd-157920-[IrV] |
-8.19452 |
-8.19454 |
icsd-31829-[Graphite(3R)] |
-8.19451 |
-8.19462 |
icsd-97742-[Sb2Te3] |
-8.1945 |
-8.19535 |
icsd-109012-[Li(cI16)] |
-8.1945 |
-8.19777 |
icsd-31692-[Pu(mP16)] |
-8.19449 |
-8.19498 |
icsd-105489-[FeB] |
-8.19448 |
-8.19778 |
icsd-76166-[U(beta)-CrFe] |
-8.18727 |
-8.19558 |
icsd-76041-[U(beta)] |
-8.18725 |
-8.19558 |
icsd-280872-[Ta(tP30)] |
-8.18689 |
-8.19557 |
icsd-108326-[Cr3Si] |
-8.17159 |
-8.16885 |
icsd-30606-[Se(beta)] |
-8.10473 |
-8.10936 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-8.10466 |
-8.10881 |
icsd-173517-[Ge(HP)] |
-8.08457 |
-8.08174 |
icsd-248474-[Pu(oF8)] |
-8.06409 |
-8.06342 |
icsd-57192-[Cs(tP8)] |
-8.06235 |
-8.06575 |
icsd-642937-[Mn(cP20)] |
-8.06118 |
-8.05235 |
icsd-52501-[Te(mP4)] |
-8.05507 |
-8.05913 |
icsd-189786-[Si(oS16)] |
-8.05486 |
-8.05934 |
icsd-653797-[Pu(mS34)] |
-8.03944 |
-8.04289 |
icsd-165725-[Co(tP28)] |
-8.03166 |
-8.04027 |
icsd-639810-[In] |
-8.03107 |
-8.02993 |
icsd-168172-[I(Immm)] |
-8.03107 |
-8.02993 |
icsd-2091-[Se3S5] |
-8.01153 |
-8.01768 |
icsd-31170-[C(P63mc)] |
-7.99986 |
-7.99713 |
icsd-182587-[Nickeline-NiAs] |
-7.99979 |
-7.99711 |
icsd-653381-[U] |
-7.9821 |
-7.9911 |
icsd-193439-[Graphite(2H)] |
-7.97785 |
-7.98233 |
icsd-56897-[SmNiSb] |
-7.97293 |
-7.97423 |
icsd-187431-[CaHg2] |
-7.97293 |
-7.97423 |
icsd-653045-[Se(gamma)] |
-7.94876 |
-7.94773 |
icsd-616526-[As] |
-7.94875 |
-7.94707 |
icsd-104296-[Hg(LT)] |
-7.94875 |
-7.94908 |
icsd-52914-[ccp-Cu] |
-7.94875 |
-7.94748 |
icsd-236858-[O8] |
-7.94874 |
-7.94764 |
icsd-108682-[Pr(hP6)] |
-7.94826 |
-7.95024 |
icsd-248500-[O2(mS4)] |
-7.9465 |
-7.94525 |
icsd-161381-[K(HP)] |
-7.93013 |
-7.93643 |
icsd-52916-[La] |
-7.93011 |
-7.93645 |
icsd-652633-[Sm] |
-7.92399 |
-7.92078 |
icsd-652876-[hcp-Mg] |
-7.9147 |
-7.91059 |
icsd-245956-[Ge] |
-7.89029 |
-7.90267 |
icsd-26482-[N2(cP8)] |
-7.87356 |
-7.87042 |
icsd-27249-[CO] |
-7.87356 |
-7.87042 |
icsd-609832-[P(black)] |
-7.79022 |
-7.79054 |
icsd-37090-[S6] |
-7.73474 |
-7.75127 |
icsd-43251-[S8(Fddd)] |
-7.72178 |
-7.72214 |
icsd-165132-[B28] |
-7.67542 |
-7.67818 |
icsd-24892-[N2] |
-7.67413 |
-7.67584 |
icsd-189460-[MnP] |
-7.58889 |
-7.59208 |
icsd-644520-[N2(epsilon)] |
-7.5847 |
-7.58784 |
icsd-43539-[Ga(Cmcm)] |
-7.53322 |
-7.53401 |
icsd-109035-[Ca.15Sn.85] |
-7.5109 |
-7.5153 |
icsd-162242-[Ca(III)] |
-7.51089 |
-7.51311 |
icsd-162256-[Ga] |
-7.51088 |
-7.51246 |
icsd-109018-[Cs(HP)] |
-7.502 |
-7.50813 |
icsd-109028-[Bi(I4/mcm)] |
-7.48634 |
-7.48865 |
icsd-189436-[B(tP50)] |
-7.46201 |
-7.46656 |
icsd-653719-[Bi] |
-7.44987 |
-7.44811 |
icsd-56503-[GaSb] |
-7.44563 |
-7.44366 |
icsd-236662-[Sn] |
-7.44562 |
-7.44365 |
icsd-62747-[B(hR12)] |
-7.42403 |
-7.43125 |
icsd-43211-[Po(alpha)] |
-7.0884 |
-7.09108 |
icsd-181082-[C(P1)] |
-7.0884 |
-7.09108 |
icsd-109027-[Sr(HP)] |
-7.0884 |
-7.09106 |
icsd-188336-[(Ca8)xCa2] |
-7.08839 |
-7.09109 |
icsd-181908-[Si(I4/mmm)] |
-7.08839 |
-7.09109 |
icsd-182732-[BN(P1)] |
-7.08839 |
-7.09108 |
icsd-26463-[S12] |
-6.9501 |
-6.96313 |
icsd-28540-[H2] |
-6.53676 |
-6.53811 |
icsd-88820-[Si(HP)] |
-6.24491 |
-6.24547 |
icsd-245950-[Ge(cF136)] |
-6.02885 |
-6.03127 |
icsd-185973-[C3N2] |
-5.69727 |
-5.69547 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-5.36068 |
-5.36089 |
icsd-167204-[Ge(hP8)] |
-5.3505 |
-5.34739 |
icsd-41979-[Diamond-C(cF8)] |
-5.325 |
-5.32682 |
icsd-88815-[Graphite(oS16)] |
-5.25562 |
-5.26101 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
36.1722 |
3.3072 |
3.3072 |
3.3072 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
77.4765 |
5.2537 |
5.2537 |
2.807 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
19.4787 |
2.8756 |
2.8756 |
2.72 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
167.2464 |
2.9132 |
2.9132 |
22.7562 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
147.6353 |
2.743 |
5.4808 |
9.8203 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
221.5323 |
6.0508 |
6.0508 |
6.0508 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
20.3123 |
2.7285 |
2.7285 |
2.7285 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
74.5615 |
4.2089 |
4.2089 |
4.2089 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
36.1722 |
3.3072 |
3.3072 |
3.3072 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
36.1722 |
3.3072 |
3.3072 |
3.3072 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
216.3 |
174.5 |
174.5 |
0.0 |
0.0 |
0.0 |
174.5 |
216.3 |
174.5 |
0.0 |
0.0 |
0.0 |
174.5 |
174.5 |
216.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.8 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
279.8 |
48.6 |
96.1 |
0.0 |
0.0 |
0.0 |
48.6 |
279.8 |
96.1 |
0.0 |
0.0 |
0.0 |
96.1 |
96.1 |
375.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
326.0 |
57.8 |
226.4 |
0.0 |
0.0 |
0.0 |
57.8 |
375.6 |
57.8 |
0.0 |
0.0 |
0.0 |
226.4 |
57.8 |
326.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
198.2 |
226.1 |
181.7 |
13.9 |
0.0 |
0.0 |
226.1 |
198.2 |
181.7 |
0.0 |
0.0 |
0.0 |
181.7 |
181.7 |
282.9 |
0.3 |
0.0 |
0.0 |
13.9 |
0.0 |
0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
302.2 |
154.5 |
142.9 |
0.0 |
0.0 |
0.0 |
154.5 |
271.4 |
183.2 |
0.0 |
0.0 |
0.0 |
142.9 |
183.2 |
272.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
6.4 |
84.7 |
84.7 |
0.0 |
0.0 |
0.0 |
84.7 |
6.4 |
84.7 |
0.0 |
0.0 |
0.0 |
84.7 |
84.7 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
380.9 |
46.1 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
380.9 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
46.1 |
380.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
117.1 |
265.1 |
265.1 |
0.0 |
0.0 |
0.0 |
265.1 |
117.1 |
265.1 |
0.0 |
0.0 |
0.0 |
265.1 |
265.1 |
117.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
216.3 |
174.5 |
174.5 |
0.0 |
0.0 |
0.0 |
174.5 |
216.3 |
174.5 |
0.0 |
0.0 |
0.0 |
174.5 |
174.5 |
216.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.8 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
216.3 |
174.5 |
174.5 |
0.0 |
0.0 |
0.0 |
174.5 |
239.9 |
150.9 |
0.0 |
0.0 |
0.0 |
174.5 |
150.9 |
239.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.5 |