polymlp-00002-hybrid-0011 (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)]	-2.52847	-2.52936
icsd-639810-[In]	-2.52847	-2.52767
icsd-168172-[I(Immm)]	-2.52846	-2.52762
icsd-236858-[O8]	-2.52846	-2.52942
icsd-194468-[I2]	-2.52844	-2.52999
icsd-57192-[Cs(tP8)]	-2.52843	-2.52894
icsd-52914-[ccp-Cu]	-2.52842	-2.52994
icsd-189786-[Si(oS16)]	-2.52841	-2.52904
icsd-248500-[O2(mS4)]	-2.52841	-2.52807
icsd-108682-[Pr(hP6)]	-2.52837	-2.52993
icsd-52916-[La]	-2.52651	-2.52626
icsd-161381-[K(HP)]	-2.52649	-2.52629
icsd-31170-[C(P63mc)]	-2.52649	-2.52629
icsd-652633-[Sm]	-2.526	-2.52693
icsd-189460-[MnP]	-2.52476	-2.52463
icsd-31692-[Pu(mP16)]	-2.52476	-2.52474
icsd-652876-[hcp-Mg]	-2.52469	-2.52459
icsd-43539-[Ga(Cmcm)]	-2.52468	-2.52452
icsd-653381-[U]	-2.52467	-2.5246
icsd-42679-[Sb(mP4)]	-2.52452	-2.52459
icsd-157920-[IrV]	-2.50658	-2.50663
icsd-52412-[Sc]	-2.49889	-2.49965
icsd-246446-[Bi(III)]	-2.49888	-2.50011
icsd-648333-[Pa]	-2.49885	-2.50022
icsd-97742-[Sb2Te3]	-2.49885	-2.49911
icsd-105489-[FeB]	-2.49882	-2.49963
icsd-43216-[Sn(tI2)]	-2.49879	-2.50023
icsd-109012-[Li(cI16)]	-2.49792	-2.49796
icsd-76156-[bcc-W]	-2.49734	-2.4954
icsd-15535-[O2(hR2)]	-2.49733	-2.49623
icsd-656457-[Po(hR1)]	-2.49733	-2.49843
icsd-642937-[Mn(cP20)]	-2.47926	-2.47909
icsd-30606-[Se(beta)]	-2.47826	-2.47789
icsd-182760-[C(C2/m)]	-2.46964	-2.4714
icsd-76041-[U(beta)]	-2.46644	-2.46606
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.46595	-2.46655
icsd-280872-[Ta(tP30)]	-2.46585	-2.46574
icsd-76166-[U(beta)-CrFe]	-2.46583	-2.46565
icsd-56897-[SmNiSb]	-2.46501	-2.46459
icsd-187431-[CaHg2]	-2.46491	-2.46452
icsd-52501-[Te(mP4)]	-2.45775	-2.4577
icsd-245956-[Ge]	-2.45644	-2.45718
icsd-653797-[Pu(mS34)]	-2.44894	-2.44941
icsd-26482-[N2(cP8)]	-2.4443	-2.44542
icsd-108326-[Cr3Si]	-2.43763	-2.43831
icsd-31829-[Graphite(3R)]	-2.42787	-2.42737
icsd-24892-[N2]	-2.42784	-2.42821
icsd-165725-[Co(tP28)]	-2.42677	-2.42671
icsd-189436-[B(tP50)]	-2.42238	-2.42325
icsd-609832-[P(black)]	-2.41228	-2.4127
icsd-165132-[B28]	-2.40634	-2.40714
icsd-37090-[S6]	-2.40303	-2.40442
icsd-109028-[Bi(I4/mcm)]	-2.39539	-2.39473
icsd-644520-[N2(epsilon)]	-2.35866	-2.3592
icsd-28540-[H2]	-2.34849	-2.34928
icsd-2091-[Se3S5]	-2.34822	-2.34743
icsd-162242-[Ca(III)]	-2.34166	-2.34082
icsd-109035-[Ca.15Sn.85]	-2.34158	-2.34055
icsd-109018-[Cs(HP)]	-2.32853	-2.32888
icsd-653719-[Bi]	-2.29932	-2.29889
icsd-162256-[Ga]	-2.29398	-2.29442
icsd-56503-[GaSb]	-2.28953	-2.29003
icsd-236662-[Sn]	-2.28951	-2.29002
icsd-43251-[S8(Fddd)]	-2.2725	-2.27222
icsd-188336-[(Ca8)xCa2]	-2.26409	-2.26326
icsd-62747-[B(hR12)]	-2.23239	-2.23206
icsd-182587-[Nickeline-NiAs]	-2.22562	-2.22528
icsd-616526-[As]	-2.1973	-2.19821
icsd-181082-[C(P1)]	-2.19728	-2.19821
icsd-43211-[Po(alpha)]	-2.19728	-2.19821
icsd-109027-[Sr(HP)]	-2.19728	-2.19821
icsd-653045-[Se(gamma)]	-2.19728	-2.19819
icsd-182732-[BN(P1)]	-2.19727	-2.19825
icsd-88815-[Graphite(oS16)]	-2.15712	-2.15829
icsd-185973-[C3N2]	-2.10278	-2.10343
icsd-181908-[Si(I4/mmm)]	-2.08505	-2.0842
icsd-26463-[S12]	-2.07187	-2.0723
icsd-193439-[Graphite(2H)]	-1.94289	-1.94247
icsd-88820-[Si(HP)]	-1.85604	-1.85475
icsd-173517-[Ge(HP)]	-1.8234	-1.82199
icsd-30101-[Wurtzite-ZnS(2H)]	-1.7507	-1.75006
icsd-167204-[Ge(hP8)]	-1.74915	-1.74861
icsd-41979-[Diamond-C(cF8)]	-1.74728	-1.74719
icsd-27249-[CO]	-1.74719	-1.74713
icsd-245950-[Ge(cF136)]	-1.74489	-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9499	3.4166	3.4166	3.0798	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.7797	5.3226	5.3226	2.7807	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9499	3.4166	3.4166	3.0798	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.8432	2.9321	2.9321	21.6035	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4577	2.9322	2.9322	9.5972	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
240.358	6.2176	6.2176	6.2176	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.7907	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
71.3579	4.1478	4.1478	4.1478	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9397	3.3001	3.3001	3.3001	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.7751	2.9317	2.9317	4.8062	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
79.9	96.9	84.0	0.0	0.0	0.0
96.9	79.9	84.0	0.0	0.0	0.0
84.0	84.0	100.3	0.0	0.0	0.0
0.0	0.0	0.0	45.8	0.0	0.0
0.0	0.0	0.0	0.0	45.8	0.0
0.0	0.0	0.0	0.0	0.0	58.6

Elastic constants [Sn]

1	2	3	4	5	6
159.3	15.7	30.5	0.0	0.0	0.0
15.7	159.3	30.5	0.0	0.0	0.0
30.5	30.5	175.7	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	0.7	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	29.8	84.0	0.0	0.0	0.0
29.8	147.0	84.0	0.0	0.0	0.0
84.0	84.0	100.3	0.0	0.0	0.0
0.0	0.0	0.0	45.8	0.0	0.0
0.0	0.0	0.0	0.0	45.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
134.2	71.2	63.2	3.8	0.0	0.0
71.2	134.2	63.2	0.0	0.0	0.0
63.2	63.2	145.4	0.0	0.0	0.0
3.8	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	3.8
0.0	0.0	0.0	0.0	3.8	31.4

Elastic constants [La]

1	2	3	4	5	6
134.3	71.4	63.3	0.0	0.0	0.0
71.4	134.3	63.3	0.0	0.0	0.0
63.3	63.3	145.1	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	31.4

Elastic constants [diamond]

1	2	3	4	5	6
27.1	36.2	36.2	0.0	0.0	0.0
36.2	27.1	36.2	0.0	0.0	0.0
36.2	36.2	27.1	0.0	0.0	0.0
0.0	0.0	0.0	22.2	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
0.0	0.0	0.0	0.0	0.0	22.2

Elastic constants [sc]

1	2	3	4	5	6
160.2	11.5	11.5	0.0	0.0	0.0
11.5	160.2	11.5	0.0	0.0	0.0
11.5	11.5	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
110.5	80.2	80.2	0.0	0.0	0.0
80.2	110.5	80.2	0.0	0.0	0.0
80.2	80.2	110.5	0.0	0.0	0.0
0.0	0.0	0.0	39.2	0.0	0.0
0.0	0.0	0.0	0.0	39.2	0.0
0.0	0.0	0.0	0.0	0.0	39.2

Elastic constants [bcc]

1	2	3	4	5	6
81.2	90.7	90.7	0.0	0.0	0.0
90.7	81.2	90.7	0.0	0.0	0.0
90.7	90.7	81.2	0.0	0.0	0.0
0.0	0.0	0.0	52.4	0.0	0.0
0.0	0.0	0.0	0.0	52.4	0.0
0.0	0.0	0.0	0.0	0.0	52.4

Elastic constants [hcp]

1	2	3	4	5	6
134.0	70.8	62.9	0.0	0.0	0.0
70.8	134.0	62.9	0.0	0.0	0.0
62.9	62.9	146.6	0.0	0.0	0.0
0.0	0.0	0.0	23.9	0.0	0.0
0.0	0.0	0.0	0.0	23.9	0.0
0.0	0.0	0.0	0.0	0.0	31.5