polymlp-00002-hybrid-0003 (Ag-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-104296-[Hg(LT)]	-2.52845	-2.52936
icsd-639810-[In]	-2.52844	-2.52767
icsd-168172-[I(Immm)]	-2.52844	-2.52762
icsd-236858-[O8]	-2.52844	-2.52942
icsd-194468-[I2]	-2.52842	-2.52999
icsd-57192-[Cs(tP8)]	-2.52841	-2.52894
icsd-52914-[ccp-Cu]	-2.52841	-2.52994
icsd-189786-[Si(oS16)]	-2.5284	-2.52904
icsd-248500-[O2(mS4)]	-2.52839	-2.52807
icsd-108682-[Pr(hP6)]	-2.52835	-2.52993
icsd-52916-[La]	-2.52649	-2.52626
icsd-161381-[K(HP)]	-2.52646	-2.52629
icsd-31170-[C(P63mc)]	-2.52646	-2.52629
icsd-652633-[Sm]	-2.52597	-2.52693
icsd-31692-[Pu(mP16)]	-2.52473	-2.52474
icsd-189460-[MnP]	-2.52473	-2.52463
icsd-652876-[hcp-Mg]	-2.52467	-2.52459
icsd-43539-[Ga(Cmcm)]	-2.52467	-2.52452
icsd-653381-[U]	-2.52466	-2.5246
icsd-42679-[Sb(mP4)]	-2.52451	-2.52459
icsd-157920-[IrV]	-2.50645	-2.50663
icsd-52412-[Sc]	-2.49888	-2.49965
icsd-246446-[Bi(III)]	-2.49888	-2.50011
icsd-648333-[Pa]	-2.49884	-2.50022
icsd-97742-[Sb2Te3]	-2.49884	-2.49911
icsd-105489-[FeB]	-2.49882	-2.49963
icsd-43216-[Sn(tI2)]	-2.49878	-2.50023
icsd-109012-[Li(cI16)]	-2.49794	-2.49796
icsd-76156-[bcc-W]	-2.49739	-2.4954
icsd-15535-[O2(hR2)]	-2.49738	-2.49623
icsd-656457-[Po(hR1)]	-2.49737	-2.49843
icsd-642937-[Mn(cP20)]	-2.47911	-2.47909
icsd-30606-[Se(beta)]	-2.47821	-2.47789
icsd-182760-[C(C2/m)]	-2.46972	-2.4714
icsd-76041-[U(beta)]	-2.46642	-2.46606
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.46601	-2.46655
icsd-280872-[Ta(tP30)]	-2.46576	-2.46574
icsd-76166-[U(beta)-CrFe]	-2.46573	-2.46565
icsd-56897-[SmNiSb]	-2.465	-2.46459
icsd-187431-[CaHg2]	-2.4649	-2.46452
icsd-52501-[Te(mP4)]	-2.4575	-2.4577
icsd-245956-[Ge]	-2.45644	-2.45718
icsd-653797-[Pu(mS34)]	-2.44921	-2.44941
icsd-26482-[N2(cP8)]	-2.44434	-2.44542
icsd-108326-[Cr3Si]	-2.43772	-2.43831
icsd-31829-[Graphite(3R)]	-2.42782	-2.42737
icsd-24892-[N2]	-2.4278	-2.42821
icsd-165725-[Co(tP28)]	-2.42719	-2.42671
icsd-189436-[B(tP50)]	-2.42238	-2.42325
icsd-609832-[P(black)]	-2.4125	-2.4127
icsd-165132-[B28]	-2.40659	-2.40714
icsd-37090-[S6]	-2.40328	-2.40442
icsd-109028-[Bi(I4/mcm)]	-2.39538	-2.39473
icsd-644520-[N2(epsilon)]	-2.35858	-2.3592
icsd-28540-[H2]	-2.3489	-2.34928
icsd-2091-[Se3S5]	-2.34834	-2.34743
icsd-162242-[Ca(III)]	-2.34163	-2.34082
icsd-109035-[Ca.15Sn.85]	-2.34155	-2.34055
icsd-109018-[Cs(HP)]	-2.32842	-2.32888
icsd-653719-[Bi]	-2.29951	-2.29889
icsd-162256-[Ga]	-2.29378	-2.29442
icsd-56503-[GaSb]	-2.28973	-2.29003
icsd-236662-[Sn]	-2.28971	-2.29002
icsd-43251-[S8(Fddd)]	-2.27253	-2.27222
icsd-188336-[(Ca8)xCa2]	-2.26422	-2.26326
icsd-62747-[B(hR12)]	-2.23217	-2.23206
icsd-182587-[Nickeline-NiAs]	-2.22563	-2.22528
icsd-616526-[As]	-2.19727	-2.19821
icsd-181082-[C(P1)]	-2.19726	-2.19821
icsd-43211-[Po(alpha)]	-2.19726	-2.19821
icsd-109027-[Sr(HP)]	-2.19725	-2.19821
icsd-653045-[Se(gamma)]	-2.19725	-2.19819
icsd-182732-[BN(P1)]	-2.19725	-2.19825
icsd-88815-[Graphite(oS16)]	-2.1575	-2.15829
icsd-185973-[C3N2]	-2.10303	-2.10343
icsd-181908-[Si(I4/mmm)]	-2.0851	-2.0842
icsd-26463-[S12]	-2.07219	-2.0723
icsd-193439-[Graphite(2H)]	-1.94289	-1.94247
icsd-88820-[Si(HP)]	-1.85591	-1.85475
icsd-173517-[Ge(HP)]	-1.82386	-1.82199
icsd-30101-[Wurtzite-ZnS(2H)]	-1.7504	-1.75006
icsd-167204-[Ge(hP8)]	-1.74914	-1.74861
icsd-41979-[Diamond-C(cF8)]	-1.7474	-1.74719
icsd-27249-[CO]	-1.74731	-1.74713
icsd-245950-[Ge(cF136)]	-1.74486	-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9406	3.4154	3.4154	3.0811	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.7743	5.3234	5.3234	2.7797	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9406	3.4154	3.4154	3.0811	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.7877	2.9315	2.9315	21.6042	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4351	2.9317	2.9317	9.5974	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
240.4909	6.2187	6.2187	6.2187	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.7895	2.7497	2.7497	2.7497	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.3386	4.1474	4.1474	4.1474	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9363	3.3	3.3	3.3	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.7612	2.931	2.931	4.8066	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
80.5	97.1	84.1	0.0	0.0	0.0
97.1	80.5	84.1	0.0	0.0	0.0
84.1	84.1	99.8	0.0	0.0	0.0
0.0	0.0	0.0	45.9	0.0	0.0
0.0	0.0	0.0	0.0	45.9	0.0
0.0	0.0	0.0	0.0	0.0	58.3

Elastic constants [Sn]

1	2	3	4	5	6
158.4	17.2	31.7	0.0	0.0	0.0
17.2	158.4	31.7	0.0	0.0	0.0
31.7	31.7	176.0	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
147.0	30.6	84.1	0.0	0.0	0.0
30.6	147.0	84.1	0.0	0.0	0.0
84.1	84.1	99.8	0.0	0.0	0.0
0.0	0.0	0.0	45.9	0.0	0.0
0.0	0.0	0.0	0.0	45.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
134.5	71.3	63.6	3.7	0.0	0.0
71.3	134.5	63.6	0.0	0.0	0.0
63.6	63.6	145.1	0.0	0.0	0.0
3.7	0.0	0.0	23.6	0.0	0.0
0.0	0.0	0.0	0.0	23.6	3.7
0.0	0.0	0.0	0.0	3.7	31.5

Elastic constants [La]

1	2	3	4	5	6
134.6	71.6	63.8	0.0	0.0	0.0
71.6	134.6	63.8	0.0	0.0	0.0
63.8	63.8	144.9	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	31.5

Elastic constants [diamond]

1	2	3	4	5	6
26.9	36.2	36.2	0.0	0.0	0.0
36.2	26.9	36.2	0.0	0.0	0.0
36.2	36.2	26.9	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	21.9

Elastic constants [sc]

1	2	3	4	5	6
160.2	13.6	13.6	0.0	0.0	0.0
13.6	160.2	13.6	0.0	0.0	0.0
13.6	13.6	160.2	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 [fcc]

1	2	3	4	5	6
111.1	80.6	80.6	0.0	0.0	0.0
80.6	111.1	80.6	0.0	0.0	0.0
80.6	80.6	111.1	0.0	0.0	0.0
0.0	0.0	0.0	39.1	0.0	0.0
0.0	0.0	0.0	0.0	39.1	0.0
0.0	0.0	0.0	0.0	0.0	39.1

Elastic constants [bcc]

1	2	3	4	5	6
81.3	90.6	90.6	0.0	0.0	0.0
90.6	81.3	90.6	0.0	0.0	0.0
90.6	90.6	81.3	0.0	0.0	0.0
0.0	0.0	0.0	52.2	0.0	0.0
0.0	0.0	0.0	0.0	52.2	0.0
0.0	0.0	0.0	0.0	0.0	52.2

Elastic constants [hcp]

1	2	3	4	5	6
134.2	70.7	63.1	0.0	0.0	0.0
70.7	134.2	63.1	0.0	0.0	0.0
63.1	63.1	145.9	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	31.7