polymlp-00048-hybrid-0002 (Ge-2024-06-06-hybrid)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-41979-[Diamond-C(cF8)]	-3.72164	-3.72168
icsd-31829-[Graphite(3R)]	-3.72163	-3.7215
icsd-167204-[Ge(hP8)]	-3.71137	-3.71303
icsd-30101-[Wurtzite-ZnS(2H)]	-3.70339	-3.70369
icsd-245950-[Ge(cF136)]	-3.69558	-3.69567
icsd-181908-[Si(I4/mmm)]	-3.63812	-3.63795
icsd-165132-[B28]	-3.60956	-3.61113
icsd-88820-[Si(HP)]	-3.58549	-3.58433
icsd-245956-[Ge]	-3.57591	-3.57956
icsd-173517-[Ge(HP)]	-3.57381	-3.58241
icsd-182732-[BN(P1)]	-3.50701	-3.50883
icsd-56503-[GaSb]	-3.50608	-3.50711
icsd-236662-[Sn]	-3.50607	-3.50711
icsd-653719-[Bi]	-3.50589	-3.50565
icsd-109012-[Li(cI16)]	-3.50059	-3.50066
icsd-189786-[Si(oS16)]	-3.49628	-3.50047
icsd-109035-[Ca.15Sn.85]	-3.49281	-3.49196
icsd-97742-[Sb2Te3]	-3.49272	-3.49261
icsd-653381-[U]	-3.49234	-3.49344
icsd-162256-[Ga]	-3.49223	-3.49396
icsd-52501-[Te(mP4)]	-3.49215	-3.49352
icsd-43211-[Po(alpha)]	-3.48942	-3.49268
icsd-181082-[C(P1)]	-3.48941	-3.49268
icsd-109027-[Sr(HP)]	-3.48941	-3.49268
icsd-162242-[Ca(III)]	-3.48941	-3.49027
icsd-653045-[Se(gamma)]	-3.48938	-3.48962
icsd-616526-[As]	-3.48935	-3.48961
icsd-42679-[Sb(mP4)]	-3.48903	-3.49002
icsd-644520-[N2(epsilon)]	-3.48895	-3.48896
icsd-57192-[Cs(tP8)]	-3.48893	-3.49278
icsd-26482-[N2(cP8)]	-3.48884	-3.49263
icsd-52412-[Sc]	-3.48878	-3.49237
icsd-27249-[CO]	-3.48873	-3.49255
icsd-31692-[Pu(mP16)]	-3.48653	-3.4914
icsd-182587-[Nickeline-NiAs]	-3.46938	-3.46989
icsd-31170-[C(P63mc)]	-3.46936	-3.4699
icsd-189460-[MnP]	-3.46914	-3.46955
icsd-43251-[S8(Fddd)]	-3.46587	-3.46655
icsd-30606-[Se(beta)]	-3.45793	-3.46384
icsd-109018-[Cs(HP)]	-3.43613	-3.43745
icsd-182760-[C(C2/m)]	-3.43112	-3.43327
icsd-653797-[Pu(mS34)]	-3.42731	-3.43003
icsd-236858-[O8]	-3.42175	-3.42114
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.42134	-3.41987
icsd-648333-[Pa]	-3.4184	-3.41686
icsd-246446-[Bi(III)]	-3.4184	-3.41686
icsd-189436-[B(tP50)]	-3.41432	-3.41433
icsd-56897-[SmNiSb]	-3.41393	-3.41304
icsd-187431-[CaHg2]	-3.41389	-3.41302
icsd-194468-[I2]	-3.41385	-3.41442
icsd-248500-[O2(mS4)]	-3.41144	-3.41279
icsd-639810-[In]	-3.41088	-3.41248
icsd-168172-[I(Immm)]	-3.41087	-3.41246
icsd-157920-[IrV]	-3.41023	-3.41222
icsd-52914-[ccp-Cu]	-3.41015	-3.41107
icsd-104296-[Hg(LT)]	-3.41014	-3.41006
icsd-108682-[Pr(hP6)]	-3.40999	-3.41049
icsd-15535-[O2(hR2)]	-3.40931	-3.4144
icsd-24892-[N2]	-3.40853	-3.41822
icsd-652876-[hcp-Mg]	-3.40676	-3.41203
icsd-652633-[Sm]	-3.40673	-3.41076
icsd-52916-[La]	-3.40611	-3.40631
icsd-161381-[K(HP)]	-3.40588	-3.40636
icsd-76156-[bcc-W]	-3.40303	-3.39819
icsd-43216-[Sn(tI2)]	-3.40303	-3.3982
icsd-76166-[U(beta)-CrFe]	-3.39801	-3.3996
icsd-280872-[Ta(tP30)]	-3.39795	-3.39954
icsd-76041-[U(beta)]	-3.39619	-3.3979
icsd-609832-[P(black)]	-3.39288	-3.3931
icsd-43539-[Ga(Cmcm)]	-3.39093	-3.39012
icsd-188336-[(Ca8)xCa2]	-3.38801	-3.3885
icsd-2091-[Se3S5]	-3.38562	-3.38706
icsd-165725-[Co(tP28)]	-3.38314	-3.38407
icsd-642937-[Mn(cP20)]	-3.38261	-3.37927
icsd-37090-[S6]	-3.37621	-3.37884
icsd-109028-[Bi(I4/mcm)]	-3.37469	-3.37646
icsd-656457-[Po(hR1)]	-3.37086	-3.37108
icsd-105489-[FeB]	-3.36014	-3.36059
icsd-108326-[Cr3Si]	-3.3589	-3.35974
icsd-62747-[B(hR12)]	-3.35878	-3.35866
icsd-26463-[S12]	-3.34921	-3.34975
icsd-185973-[C3N2]	-3.34032	-3.34024
icsd-193439-[Graphite(2H)]	-3.29586	-3.29801
icsd-88815-[Graphite(oS16)]	-3.27989	-3.28265
icsd-28540-[H2]	-3.02972	-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.4601	4.281	4.281	4.281	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.6945	3.3823	3.3823	3.3823	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4641	2.887	2.887	2.6966	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.064	2.7173	2.7173	2.7173	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
193.3905	5.7829	5.7829	5.7829	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.9284	5.0003	2.6966	2.887	90.0	90.0	90.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.2236	2.9239	2.9239	4.5879	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
77.7587	5.2032	5.2032	2.8722	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.9027	3.5999	3.5999	3.0019	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
204.8874	7.0826	7.0826	4.0844	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
56.9	65.6	65.6	0.0	0.0	0.0
65.6	56.9	65.6	0.0	0.0	0.0
65.6	65.6	56.9	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

Elastic constants [bcc]

1	2	3	4	5	6
47.4	70.7	70.7	0.0	0.0	0.0
70.7	47.4	70.7	0.0	0.0	0.0
70.7	70.7	47.4	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	15.8

Elastic constants [hcp]

1	2	3	4	5	6
106.4	75.5	13.7	0.0	0.0	0.0
75.5	106.4	13.7	0.0	0.0	0.0
13.7	13.7	191.3	0.0	0.0	0.0
0.0	0.0	0.0	33.4	0.0	0.0
0.0	0.0	0.0	0.0	33.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

Elastic constants [sc]

1	2	3	4	5	6
152.0	29.7	29.7	0.0	0.0	0.0
29.7	152.0	29.7	0.0	0.0	0.0
29.7	29.7	152.0	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	11.4

Elastic constants [diamond]

1	2	3	4	5	6
101.9	41.4	41.4	0.0	0.0	0.0
41.4	101.9	41.4	0.0	0.0	0.0
41.4	41.4	101.9	0.0	0.0	0.0
0.0	0.0	0.0	69.1	0.0	0.0
0.0	0.0	0.0	0.0	69.1	0.0
0.0	0.0	0.0	0.0	0.0	69.1

Elastic constants [Ga]

1	2	3	4	5	6
191.3	13.7	13.7	0.0	0.0	0.0
13.7	106.4	75.5	0.0	0.0	0.0
13.7	75.5	106.4	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	33.4	0.0
0.0	0.0	0.0	0.0	0.0	33.5

Elastic constants [In]

1	2	3	4	5	6
91.5	31.7	54.5	0.0	0.0	0.0
31.7	91.5	54.5	0.0	0.0	0.0
54.5	54.5	67.3	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
163.1	7.2	43.8	0.0	0.0	0.0
7.2	163.1	43.8	0.0	0.0	0.0
43.8	43.8	111.5	0.0	0.0	0.0
0.0	0.0	0.0	29.7	0.0	0.0
0.0	0.0	0.0	0.0	29.7	0.0
0.0	0.0	0.0	0.0	0.0	35.4

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
73.8	66.4	57.7	0.0	0.0	0.0
66.4	73.8	57.7	0.0	0.0	0.0
57.7	57.7	104.2	0.0	0.0	0.0
0.0	0.0	0.0	8.7	0.0	0.0
0.0	0.0	0.0	0.0	8.7	0.0
0.0	0.0	0.0	0.0	0.0	38.1

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
139.7	23.4	22.3	0.0	0.0	0.0
23.4	139.7	22.3	0.0	0.0	0.0
22.3	22.3	134.8	0.0	0.0	0.0
0.0	0.0	0.0	40.8	0.0	0.0
0.0	0.0	0.0	0.0	40.8	0.0
0.0	0.0	0.0	0.0	0.0	32.5