polymlp-00050 (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)]	-4.55032	-4.55028
icsd-31829-[Graphite(3R)]	-4.55031	-4.55027
icsd-167204-[Ge(hP8)]	-4.54478	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.539	-4.53916
icsd-24892-[N2]	-4.539	-4.53915
icsd-245950-[Ge(cF136)]	-4.4975	-4.49753
icsd-189786-[Si(oS16)]	-4.44893	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44893	-4.44895
icsd-88820-[Si(HP)]	-4.39272	-4.39145
icsd-245956-[Ge]	-4.38795	-4.38935
icsd-173517-[Ge(HP)]	-4.37566	-4.38372
icsd-28540-[H2]	-4.26139	-4.26185
icsd-248474-[Pu(oF8)]	-4.25644	-4.25655
icsd-653719-[Bi]	-4.25623	-4.25625
icsd-56503-[GaSb]	-4.25613	-4.25589
icsd-236662-[Sn]	-4.25606	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23912	-4.23787
icsd-162256-[Ga]	-4.23875	-4.23818
icsd-653381-[U]	-4.23874	-4.23883
icsd-182732-[BN(P1)]	-4.21591	-4.21563
icsd-57192-[Cs(tP8)]	-4.2083	-4.20716
icsd-52412-[Sc]	-4.20079	-4.20031
icsd-27249-[CO]	-4.19958	-4.20071
icsd-42679-[Sb(mP4)]	-4.19923	-4.19948
icsd-26482-[N2(cP8)]	-4.19727	-4.19756
icsd-181082-[C(P1)]	-4.19699	-4.1971
icsd-43211-[Po(alpha)]	-4.19699	-4.19711
icsd-97742-[Sb2Te3]	-4.19696	-4.196
icsd-109027-[Sr(HP)]	-4.19696	-4.19709
icsd-616526-[As]	-4.19693	-4.19713
icsd-653045-[Se(gamma)]	-4.19692	-4.19713
icsd-162242-[Ca(III)]	-4.19691	-4.19741
icsd-31692-[Pu(mP16)]	-4.19676	-4.20304
icsd-43251-[S8(Fddd)]	-4.1828	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18106	-4.18045
icsd-189460-[MnP]	-4.18072	-4.18005
icsd-165132-[B28]	-4.17639	-4.17654
icsd-30606-[Se(beta)]	-4.17354	-4.17246
icsd-31170-[C(P63mc)]	-4.16696	-4.16742
icsd-52501-[Te(mP4)]	-4.16497	-4.16498
icsd-2091-[Se3S5]	-4.16329	-4.16527
icsd-193439-[Graphite(2H)]	-4.1563	-4.1567
icsd-26463-[S12]	-4.15366	-4.15516
icsd-109018-[Cs(HP)]	-4.15217	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.15005	-4.15023
icsd-280872-[Ta(tP30)]	-4.14781	-4.14777
icsd-76041-[U(beta)]	-4.14757	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13127	-4.13235
icsd-653797-[Pu(mS34)]	-4.13068	-4.13058
icsd-62747-[B(hR12)]	-4.10231	-4.10223
icsd-236858-[O8]	-4.09493	-4.09428
icsd-189436-[B(tP50)]	-4.08808	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.0717	-4.07134
icsd-609832-[P(black)]	-4.07168	-4.07132
icsd-15535-[O2(hR2)]	-4.07103	-4.07185
icsd-248500-[O2(mS4)]	-4.07086	-4.07029
icsd-648333-[Pa]	-4.06117	-4.06322
icsd-43216-[Sn(tI2)]	-4.06115	-4.06322
icsd-246446-[Bi(III)]	-4.06115	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05312	-4.05367
icsd-37090-[S6]	-4.05127	-4.05188
icsd-187431-[CaHg2]	-4.04497	-4.04616
icsd-56897-[SmNiSb]	-4.04485	-4.04632
icsd-652876-[hcp-Mg]	-4.03647	-4.03902
icsd-642937-[Mn(cP20)]	-4.02488	-4.0261
icsd-109012-[Li(cI16)]	-4.0236	-4.03006
icsd-194468-[I2]	-4.02356	-4.02484
icsd-76156-[bcc-W]	-4.02342	-4.02131
icsd-168172-[I(Immm)]	-4.02313	-4.02218
icsd-639810-[In]	-4.02311	-4.02224
icsd-652633-[Sm]	-4.02068	-4.01996
icsd-161381-[K(HP)]	-4.01856	-4.02036
icsd-52916-[La]	-4.01855	-4.02042
icsd-656457-[Po(hR1)]	-4.01417	-4.01536
icsd-157920-[IrV]	-4.01055	-4.01296
icsd-108682-[Pr(hP6)]	-4.00999	-4.01603
icsd-52914-[ccp-Cu]	-4.0097	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.0059	-4.00642
icsd-104296-[Hg(LT)]	-4.00068	-4.00771
icsd-105489-[FeB]	-3.9886	-3.99289
icsd-165725-[Co(tP28)]	-3.98309	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95806	-3.96221
icsd-182760-[C(C2/m)]	-3.9571	-3.95799
icsd-108326-[Cr3Si]	-3.95063	-3.95185
icsd-185973-[C3N2]	-3.94816	-3.9489
icsd-644520-[N2(epsilon)]	-3.94503	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.8015	3.8665	3.8665	3.8665	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2036	3.0795	3.0795	3.0795	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0759	2.6518	2.6518	2.4756	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1848	2.5295	2.5295	2.5295	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3094	5.466	5.466	5.466	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0759	2.6518	2.6518	2.4756	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7482	2.5395	2.5395	4.6127	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2887	4.8046	4.8046	2.655	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.923	3.3109	3.3109	2.6385	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5454	6.6864	6.6864	3.8594	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
67.1	92.2	92.2	0.0	0.0	0.0
92.2	67.1	92.2	0.0	0.0	0.0
92.2	92.2	67.1	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 [bcc]

1	2	3	4	5	6
57.0	102.4	102.4	0.0	0.0	0.0
102.4	57.0	102.4	0.0	0.0	0.0
102.4	102.4	57.0	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	18.6

Elastic constants [hcp]

1	2	3	4	5	6
180.5	104.1	31.5	0.0	0.0	0.0
104.1	180.5	31.5	0.0	0.0	0.0
31.5	31.5	289.7	0.0	0.0	0.0
0.0	0.0	0.0	73.9	0.0	0.0
0.0	0.0	0.0	0.0	73.9	0.0
0.0	0.0	0.0	0.0	0.0	38.7

Elastic constants [sc]

1	2	3	4	5	6
214.8	43.6	43.6	0.0	0.0	0.0
43.6	214.8	43.6	0.0	0.0	0.0
43.6	43.6	214.8	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	10.3

Elastic constants [diamond]

1	2	3	4	5	6
147.1	56.2	56.2	0.0	0.0	0.0
56.2	147.1	56.2	0.0	0.0	0.0
56.2	56.2	147.1	0.0	0.0	0.0
0.0	0.0	0.0	102.9	0.0	0.0
0.0	0.0	0.0	0.0	102.9	0.0
0.0	0.0	0.0	0.0	0.0	102.9

Elastic constants [Ga]

1	2	3	4	5	6
289.7	31.5	31.5	0.0	0.0	0.0
31.5	180.5	104.1	0.0	0.0	0.0
31.5	104.1	180.5	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	74.0	0.0
0.0	0.0	0.0	0.0	0.0	74.1

Elastic constants [In]

1	2	3	4	5	6
206.4	42.0	62.9	0.0	0.0	0.0
42.0	206.4	62.9	0.0	0.0	0.0
62.9	62.9	66.5	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	4.0

Elastic constants [Sn]

1	2	3	4	5	6
260.2	8.0	68.4	0.0	0.0	0.0
8.0	260.2	68.4	0.0	0.0	0.0
68.4	68.4	158.8	0.0	0.0	0.0
0.0	0.0	0.0	62.6	0.0	0.0
0.0	0.0	0.0	0.0	62.6	0.0
0.0	0.0	0.0	0.0	0.0	74.0

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
141.5	50.8	75.8	0.0	0.0	0.0
50.8	141.5	75.8	0.0	0.0	0.0
75.8	75.8	152.2	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
0.0	0.0	0.0	0.0	0.0	57.0

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
203.1	17.5	29.5	0.0	0.0	0.0
17.5	203.1	29.5	0.0	0.0	0.0
29.5	29.5	197.6	0.0	0.0	0.0
0.0	0.0	0.0	61.4	0.0	0.0
0.0	0.0	0.0	0.0	61.4	0.0
0.0	0.0	0.0	0.0	0.0	46.2