polymlp-00048 (Ge-2024-06-05)

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)]	-3.72162	-3.72168
icsd-31829-[Graphite(3R)]	-3.7216	-3.7215
icsd-167204-[Ge(hP8)]	-3.71106	-3.71303
icsd-30101-[Wurtzite-ZnS(2H)]	-3.70334	-3.70369
icsd-245950-[Ge(cF136)]	-3.69556	-3.69567
icsd-181908-[Si(I4/mmm)]	-3.63811	-3.63795
icsd-165132-[B28]	-3.60957	-3.61113
icsd-88820-[Si(HP)]	-3.58611	-3.58433
icsd-245956-[Ge]	-3.57588	-3.57956
icsd-173517-[Ge(HP)]	-3.57305	-3.58241
icsd-182732-[BN(P1)]	-3.50706	-3.50883
icsd-56503-[GaSb]	-3.50627	-3.50711
icsd-236662-[Sn]	-3.50626	-3.50711
icsd-653719-[Bi]	-3.50607	-3.50565
icsd-109012-[Li(cI16)]	-3.50057	-3.50066
icsd-189786-[Si(oS16)]	-3.49564	-3.50047
icsd-109035-[Ca.15Sn.85]	-3.49274	-3.49196
icsd-97742-[Sb2Te3]	-3.49265	-3.49261
icsd-162256-[Ga]	-3.49229	-3.49396
icsd-653381-[U]	-3.49225	-3.49344
icsd-52501-[Te(mP4)]	-3.49222	-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)]	-3.48937	-3.48962
icsd-616526-[As]	-3.48935	-3.48961
icsd-644520-[N2(epsilon)]	-3.48897	-3.48896
icsd-42679-[Sb(mP4)]	-3.48891	-3.49002
icsd-57192-[Cs(tP8)]	-3.4889	-3.49278
icsd-26482-[N2(cP8)]	-3.48885	-3.49263
icsd-27249-[CO]	-3.48875	-3.49255
icsd-52412-[Sc]	-3.48864	-3.49237
icsd-31692-[Pu(mP16)]	-3.48648	-3.4914
icsd-182587-[Nickeline-NiAs]	-3.46939	-3.46989
icsd-31170-[C(P63mc)]	-3.46937	-3.4699
icsd-189460-[MnP]	-3.46915	-3.46955
icsd-43251-[S8(Fddd)]	-3.46592	-3.46655
icsd-30606-[Se(beta)]	-3.4572	-3.46384
icsd-109018-[Cs(HP)]	-3.43571	-3.43745
icsd-182760-[C(C2/m)]	-3.431	-3.43327
icsd-653797-[Pu(mS34)]	-3.42633	-3.43003
icsd-236858-[O8]	-3.42291	-3.42114
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.42122	-3.41987
icsd-648333-[Pa]	-3.41848	-3.41686
icsd-246446-[Bi(III)]	-3.41847	-3.41686
icsd-189436-[B(tP50)]	-3.41438	-3.41433
icsd-56897-[SmNiSb]	-3.41391	-3.41304
icsd-187431-[CaHg2]	-3.41386	-3.41302
icsd-194468-[I2]	-3.41373	-3.41442
icsd-24892-[N2]	-3.4117	-3.41822
icsd-248500-[O2(mS4)]	-3.41158	-3.41279
icsd-639810-[In]	-3.41094	-3.41248
icsd-168172-[I(Immm)]	-3.41093	-3.41246
icsd-157920-[IrV]	-3.41021	-3.41222
icsd-52914-[ccp-Cu]	-3.41014	-3.41107
icsd-104296-[Hg(LT)]	-3.41014	-3.41006
icsd-108682-[Pr(hP6)]	-3.40996	-3.41049
icsd-15535-[O2(hR2)]	-3.40935	-3.4144
icsd-652876-[hcp-Mg]	-3.40701	-3.41203
icsd-652633-[Sm]	-3.40674	-3.41076
icsd-52916-[La]	-3.40616	-3.40631
icsd-161381-[K(HP)]	-3.40593	-3.40636
icsd-76156-[bcc-W]	-3.40302	-3.39819
icsd-43216-[Sn(tI2)]	-3.40301	-3.3982
icsd-76166-[U(beta)-CrFe]	-3.39794	-3.3996
icsd-280872-[Ta(tP30)]	-3.39787	-3.39954
icsd-76041-[U(beta)]	-3.39612	-3.3979
icsd-609832-[P(black)]	-3.39295	-3.3931
icsd-43539-[Ga(Cmcm)]	-3.39105	-3.39012
icsd-188336-[(Ca8)xCa2]	-3.38798	-3.3885
icsd-2091-[Se3S5]	-3.38544	-3.38706
icsd-642937-[Mn(cP20)]	-3.38347	-3.37927
icsd-165725-[Co(tP28)]	-3.38289	-3.38407
icsd-37090-[S6]	-3.37628	-3.37884
icsd-109028-[Bi(I4/mcm)]	-3.37469	-3.37646
icsd-656457-[Po(hR1)]	-3.37046	-3.37108
icsd-105489-[FeB]	-3.36035	-3.36059
icsd-62747-[B(hR12)]	-3.35927	-3.35866
icsd-108326-[Cr3Si]	-3.35876	-3.35974
icsd-26463-[S12]	-3.34912	-3.34975
icsd-185973-[C3N2]	-3.34043	-3.34024
icsd-193439-[Graphite(2H)]	-3.29587	-3.29801
icsd-88815-[Graphite(oS16)]	-3.27986	-3.28265
icsd-28540-[H2]	-3.02971	-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.4542	4.2809	4.2809	4.2809	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.6987	3.3825	3.3825	3.3825	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4752	2.888	2.888	2.6963	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.0641	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
193.3756	5.7827	5.7827	5.7827	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4752	2.888	2.888	2.6963	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.2362	2.9241	2.9241	4.5888	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
77.7407	5.2031	5.2031	2.8716	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.907	3.6001	3.6001	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
204.8905	7.0823	7.0823	4.0849	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
55.2	64.7	64.7	0.0	0.0	0.0
64.7	55.2	64.7	0.0	0.0	0.0
64.7	64.7	55.2	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	16.6

Elastic constants [bcc]

1	2	3	4	5	6
47.7	71.9	71.9	0.0	0.0	0.0
71.9	47.7	71.9	0.0	0.0	0.0
71.9	71.9	47.7	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	14.9	0.0
0.0	0.0	0.0	0.0	0.0	14.9

Elastic constants [hcp]

1	2	3	4	5	6
104.8	75.3	11.6	0.0	0.0	0.0
75.3	104.8	11.6	0.0	0.0	0.0
11.6	11.6	192.0	0.0	0.0	0.0
0.0	0.0	0.0	33.0	0.0	0.0
0.0	0.0	0.0	0.0	33.2	0.0
0.0	0.0	0.0	0.0	0.0	15.1

Elastic constants [sc]

1	2	3	4	5	6
151.9	29.2	29.2	0.0	0.0	0.0
29.2	151.9	29.2	0.0	0.0	0.0
29.2	29.2	151.9	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6

Elastic constants [diamond]

1	2	3	4	5	6
100.2	42.1	42.1	0.0	0.0	0.0
42.1	100.2	42.1	0.0	0.0	0.0
42.1	42.1	100.2	0.0	0.0	0.0
0.0	0.0	0.0	68.6	0.0	0.0
0.0	0.0	0.0	0.0	68.6	0.0
0.0	0.0	0.0	0.0	0.0	68.6

Elastic constants [Ga]

1	2	3	4	5	6
192.0	11.6	11.6	0.0	0.0	0.0
11.6	104.8	75.3	0.0	0.0	0.0
11.6	75.3	104.8	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	33.2

Elastic constants [In]

1	2	3	4	5	6
93.7	32.6	56.0	0.0	0.0	0.0
32.6	93.7	56.0	0.0	0.0	0.0
56.0	56.0	68.3	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
163.7	3.5	42.2	0.0	0.0	0.0
3.5	163.7	42.2	0.0	0.0	0.0
42.2	42.2	107.3	0.0	0.0	0.0
0.0	0.0	0.0	29.1	0.0	0.0
0.0	0.0	0.0	0.0	29.1	0.0
0.0	0.0	0.0	0.0	0.0	35.5

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
75.9	67.0	58.2	0.0	0.0	0.0
67.0	75.9	58.2	0.0	0.0	0.0
58.2	58.2	101.9	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	40.2

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
140.2	24.4	22.8	0.0	0.0	0.0
24.4	140.2	22.8	0.0	0.0	0.0
22.8	22.8	135.7	0.0	0.0	0.0
0.0	0.0	0.0	40.1	0.0	0.0
0.0	0.0	0.0	0.0	40.1	0.0
0.0	0.0	0.0	0.0	0.0	31.0