polymlp-00165 (Si-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)]	-4.55044	-4.55028
icsd-31829-[Graphite(3R)]	-4.55043	-4.55027
icsd-167204-[Ge(hP8)]	-4.54556	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53919	-4.53916
icsd-24892-[N2]	-4.53919	-4.53915
icsd-245950-[Ge(cF136)]	-4.49751	-4.49753
icsd-189786-[Si(oS16)]	-4.44919	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44919	-4.44895
icsd-88820-[Si(HP)]	-4.39469	-4.39145
icsd-245956-[Ge]	-4.38713	-4.38935
icsd-173517-[Ge(HP)]	-4.37682	-4.38372
icsd-28540-[H2]	-4.26182	-4.26185
icsd-248474-[Pu(oF8)]	-4.25661	-4.25655
icsd-653719-[Bi]	-4.25643	-4.25625
icsd-56503-[GaSb]	-4.25634	-4.25589
icsd-236662-[Sn]	-4.25628	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23897	-4.23787
icsd-162256-[Ga]	-4.23863	-4.23818
icsd-653381-[U]	-4.23862	-4.23883
icsd-182732-[BN(P1)]	-4.21583	-4.21563
icsd-57192-[Cs(tP8)]	-4.20807	-4.20716
icsd-52412-[Sc]	-4.20064	-4.20031
icsd-27249-[CO]	-4.19973	-4.20071
icsd-42679-[Sb(mP4)]	-4.19929	-4.19948
icsd-31692-[Pu(mP16)]	-4.19812	-4.20304
icsd-26482-[N2(cP8)]	-4.19726	-4.19756
icsd-181082-[C(P1)]	-4.19694	-4.1971
icsd-43211-[Po(alpha)]	-4.19694	-4.19711
icsd-97742-[Sb2Te3]	-4.19692	-4.196
icsd-109027-[Sr(HP)]	-4.19689	-4.19709
icsd-616526-[As]	-4.19688	-4.19713
icsd-653045-[Se(gamma)]	-4.19687	-4.19713
icsd-162242-[Ca(III)]	-4.19685	-4.19741
icsd-43251-[S8(Fddd)]	-4.1828	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18098	-4.18045
icsd-189460-[MnP]	-4.18066	-4.18005
icsd-165132-[B28]	-4.17604	-4.17654
icsd-30606-[Se(beta)]	-4.17256	-4.17246
icsd-31170-[C(P63mc)]	-4.16707	-4.16742
icsd-52501-[Te(mP4)]	-4.16507	-4.16498
icsd-2091-[Se3S5]	-4.1641	-4.16527
icsd-193439-[Graphite(2H)]	-4.15637	-4.1567
icsd-26463-[S12]	-4.15425	-4.15516
icsd-109018-[Cs(HP)]	-4.15278	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.15022	-4.15023
icsd-280872-[Ta(tP30)]	-4.14763	-4.14777
icsd-76041-[U(beta)]	-4.1474	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13194	-4.13235
icsd-653797-[Pu(mS34)]	-4.13047	-4.13058
icsd-62747-[B(hR12)]	-4.10236	-4.10223
icsd-236858-[O8]	-4.09265	-4.09428
icsd-189436-[B(tP50)]	-4.08809	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07171	-4.07134
icsd-609832-[P(black)]	-4.0717	-4.07132
icsd-15535-[O2(hR2)]	-4.07065	-4.07185
icsd-248500-[O2(mS4)]	-4.0706	-4.07029
icsd-648333-[Pa]	-4.06114	-4.06322
icsd-43216-[Sn(tI2)]	-4.06112	-4.06322
icsd-246446-[Bi(III)]	-4.06112	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05338	-4.05367
icsd-37090-[S6]	-4.0508	-4.05188
icsd-187431-[CaHg2]	-4.04506	-4.04616
icsd-56897-[SmNiSb]	-4.04476	-4.04632
icsd-652876-[hcp-Mg]	-4.03636	-4.03902
icsd-642937-[Mn(cP20)]	-4.02579	-4.0261
icsd-109012-[Li(cI16)]	-4.0236	-4.03006
icsd-194468-[I2]	-4.02354	-4.02484
icsd-76156-[bcc-W]	-4.02342	-4.02131
icsd-168172-[I(Immm)]	-4.02324	-4.02218
icsd-639810-[In]	-4.02322	-4.02224
icsd-652633-[Sm]	-4.0209	-4.01996
icsd-161381-[K(HP)]	-4.01865	-4.02036
icsd-52916-[La]	-4.01863	-4.02042
icsd-656457-[Po(hR1)]	-4.01462	-4.01536
icsd-157920-[IrV]	-4.01052	-4.01296
icsd-108682-[Pr(hP6)]	-4.01013	-4.01603
icsd-52914-[ccp-Cu]	-4.00982	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.0063	-4.00642
icsd-104296-[Hg(LT)]	-4.00088	-4.00771
icsd-105489-[FeB]	-3.98853	-3.99289
icsd-165725-[Co(tP28)]	-3.98366	-3.98275
icsd-88815-[Graphite(oS16)]	-3.9584	-3.96221
icsd-182760-[C(C2/m)]	-3.95749	-3.95799
icsd-108326-[Cr3Si]	-3.95087	-3.95185
icsd-185973-[C3N2]	-3.94822	-3.9489
icsd-644520-[N2(epsilon)]	-3.94513	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7594	3.8655	3.8655	3.8655	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2467	3.081	3.081	3.081	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.199	2.5302	2.5302	2.5302	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3477	5.4664	5.4664	5.4664	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0709	2.6513	2.6513	2.4757	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7894	2.5378	2.5378	4.6254	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2934	4.8042	4.8042	2.6557	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9185	3.3104	3.3104	2.6389	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5436	6.6864	6.6864	3.8594	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
71.9	89.5	89.5	0.0	0.0	0.0
89.5	71.9	89.5	0.0	0.0	0.0
89.5	89.5	71.9	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

Elastic constants [bcc]

1	2	3	4	5	6
58.3	103.5	103.5	0.0	0.0	0.0
103.5	58.3	103.5	0.0	0.0	0.0
103.5	103.5	58.3	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

Elastic constants [sc]

1	2	3	4	5	6
206.3	43.9	43.9	0.0	0.0	0.0
43.9	206.3	43.9	0.0	0.0	0.0
43.9	43.9	206.3	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	11.9

Elastic constants [diamond]

1	2	3	4	5	6
165.5	52.9	52.9	0.0	0.0	0.0
52.9	165.5	52.9	0.0	0.0	0.0
52.9	52.9	165.5	0.0	0.0	0.0
0.0	0.0	0.0	101.4	0.0	0.0
0.0	0.0	0.0	0.0	101.4	0.0
0.0	0.0	0.0	0.0	0.0	101.4

Elastic constants [Ga]

1	2	3	4	5	6
297.4	29.8	29.8	0.0	0.0	0.0
29.8	174.6	106.9	0.0	0.0	0.0
29.8	106.9	175.1	0.0	0.0	0.0
0.0	0.0	0.0	37.5	0.0	0.0
0.0	0.0	0.0	0.0	70.6	0.0
0.0	0.0	0.0	0.0	0.0	70.8

Elastic constants [In]

1	2	3	4	5	6
209.0	38.9	68.8	0.0	0.0	0.0
38.9	209.0	68.8	0.0	0.0	0.0
68.8	68.8	79.3	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

Elastic constants [Sn]

1	2	3	4	5	6
241.2	21.5	75.4	0.0	0.0	0.0
21.5	241.2	75.4	0.0	0.0	0.0
75.4	75.4	157.3	0.0	0.0	0.0
0.0	0.0	0.0	60.8	0.0	0.0
0.0	0.0	0.0	0.0	60.8	0.0
0.0	0.0	0.0	0.0	0.0	76.2

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
148.2	56.0	78.5	0.0	0.0	0.0
56.0	148.2	78.5	0.0	0.0	0.0
78.5	78.5	153.6	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.0	0.0	0.0	0.0	0.0	50.8

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
213.8	19.4	28.8	0.0	0.0	0.0
19.4	213.8	28.8	0.0	0.0	0.0
28.8	28.8	197.2	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	31.9