polymlp-00105 (Ti-2024-06-11-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-187431-[CaHg2]	-5.32513	-5.3262
icsd-56897-[SmNiSb]	-5.32513	-5.3262
icsd-652876-[hcp-Mg]	-5.3115	-5.31197
icsd-31692-[Pu(mP16)]	-5.31142	-5.31188
icsd-653381-[U]	-5.31142	-5.31191
icsd-652633-[Sm]	-5.28325	-5.28796
icsd-30606-[Se(beta)]	-5.2789	-5.28045
icsd-52916-[La]	-5.26845	-5.26834
icsd-161381-[K(HP)]	-5.26844	-5.26837
icsd-2091-[Se3S5]	-5.26587	-5.27048
icsd-52914-[ccp-Cu]	-5.25605	-5.25579
icsd-104296-[Hg(LT)]	-5.25605	-5.25599
icsd-168172-[I(Immm)]	-5.25604	-5.25591
icsd-639810-[In]	-5.25602	-5.25589
icsd-189786-[Si(oS16)]	-5.25601	-5.25587
icsd-52501-[Te(mP4)]	-5.25599	-5.25586
icsd-248500-[O2(mS4)]	-5.25593	-5.25585
icsd-108682-[Pr(hP6)]	-5.25588	-5.25576
icsd-109012-[Li(cI16)]	-5.25376	-5.25739
icsd-182760-[C(C2/m)]	-5.24821	-5.25191
icsd-57192-[Cs(tP8)]	-5.24803	-5.25006
icsd-157920-[IrV]	-5.24268	-5.24125
icsd-189460-[MnP]	-5.24211	-5.2442
icsd-648333-[Pa]	-5.2243	-5.22439
icsd-43216-[Sn(tI2)]	-5.2243	-5.22438
icsd-246446-[Bi(III)]	-5.2243	-5.2244
icsd-52412-[Sc]	-5.2243	-5.2244
icsd-105489-[FeB]	-5.22427	-5.22439
icsd-15535-[O2(hR2)]	-5.21494	-5.2176
icsd-97742-[Sb2Te3]	-5.21104	-5.21078
icsd-76156-[bcc-W]	-5.21087	-5.21092
icsd-31829-[Graphite(3R)]	-5.21087	-5.21088
icsd-656457-[Po(hR1)]	-5.21086	-5.21087
icsd-644520-[N2(epsilon)]	-5.21086	-5.21081
icsd-248474-[Pu(oF8)]	-5.21076	-5.20985
icsd-194468-[I2]	-5.2107	-5.21073
icsd-27249-[CO]	-5.2083	-5.20928
icsd-26482-[N2(cP8)]	-5.20827	-5.20935
icsd-653797-[Pu(mS34)]	-5.2008	-5.2076
icsd-280872-[Ta(tP30)]	-5.19298	-5.19594
icsd-642937-[Mn(cP20)]	-5.19293	-5.20053
icsd-76041-[U(beta)]	-5.18619	-5.19274
icsd-609832-[P(black)]	-5.1761	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14898	-5.1476
icsd-167204-[Ge(hP8)]	-5.13664	-5.14505
icsd-108326-[Cr3Si]	-5.13203	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.1275	-5.12669
icsd-236858-[O8]	-5.09744	-5.10705
icsd-43251-[S8(Fddd)]	-5.08596	-5.08681
icsd-165725-[Co(tP28)]	-5.05479	-5.06333
icsd-165132-[B28]	-5.00179	-5.00268
icsd-189436-[B(tP50)]	-4.99557	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98948	-4.98892
icsd-42679-[Sb(mP4)]	-4.98834	-4.98977
icsd-43539-[Ga(Cmcm)]	-4.98437	-4.98529
icsd-37090-[S6]	-4.98389	-4.98372
icsd-162242-[Ca(III)]	-4.97805	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97805	-4.97886
icsd-109018-[Cs(HP)]	-4.95339	-4.95447
icsd-653719-[Bi]	-4.93653	-4.93854
icsd-162256-[Ga]	-4.92207	-4.92214
icsd-56503-[GaSb]	-4.91934	-4.92065
icsd-236662-[Sn]	-4.91934	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80923	-4.81052
icsd-26463-[S12]	-4.56136	-4.56376
icsd-245956-[Ge]	-4.53533	-4.53166
icsd-616526-[As]	-4.52305	-4.5229
icsd-181082-[C(P1)]	-4.52304	-4.52189
icsd-43211-[Po(alpha)]	-4.52304	-4.5219
icsd-109027-[Sr(HP)]	-4.52302	-4.5219
icsd-653045-[Se(gamma)]	-4.52302	-4.52286
icsd-182732-[BN(P1)]	-4.52298	-4.52258
icsd-28540-[H2]	-4.52295	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52291	-4.52268
icsd-173517-[Ge(HP)]	-4.51418	-4.51857
icsd-62747-[B(hR12)]	-4.47961	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44502	-4.44472
icsd-193439-[Graphite(2H)]	-4.42679	-4.42768
icsd-31170-[C(P63mc)]	-4.42656	-4.42765
icsd-88820-[Si(HP)]	-4.08194	-4.07794
icsd-24892-[N2]	-4.00343	-4.00325
icsd-245950-[Ge(cF136)]	-3.55852	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33744	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06605	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.0489	-3.0464
icsd-185973-[C3N2]	-3.04203	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9312	3.3997	3.3997	2.9357	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0247	4.9255	4.9255	2.804	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.1949	2.9179	2.9179	20.9127	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.7289	2.9176	2.9176	9.3232	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.933	2.6175	2.6175	2.6175	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.4026	4.0897	4.0897	4.0897	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.8989	3.2364	3.2364	3.2364	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2133	2.9238	2.9238	4.6213	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
116.8	118.2	82.2	0.0	0.0	0.0
118.2	116.8	82.2	0.0	0.0	0.0
82.2	82.2	148.8	0.0	0.0	0.0
0.0	0.0	0.0	39.8	0.0	0.0
0.0	0.0	0.0	0.0	39.8	0.0
0.0	0.0	0.0	0.0	0.0	36.5

Elastic constants [Sn]

1	2	3	4	5	6
131.5	83.4	69.2	0.0	0.0	0.0
83.4	131.5	69.2	0.0	0.0	0.0
69.2	69.2	202.6	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
178.6	80.8	78.6	4.4	0.0	0.0
80.8	178.6	78.6	0.0	0.0	0.0
78.6	78.6	182.9	0.0	0.0	0.0
4.4	0.0	0.0	31.7	0.0	0.0
0.0	0.0	0.0	0.0	31.8	4.4
0.0	0.0	0.0	0.0	4.4	48.1

Elastic constants [La]

1	2	3	4	5	6
172.0	83.7	80.7	0.0	0.0	0.0
83.7	172.0	80.7	0.0	0.0	0.0
80.7	80.7	163.0	0.0	0.0	0.0
0.0	0.0	0.0	24.2	0.0	0.0
0.0	0.0	0.0	0.0	24.3	0.0
0.0	0.0	0.0	0.0	0.0	43.4

Elastic constants [sc]

1	2	3	4	5	6
96.2	81.0	81.0	0.0	0.0	0.0
81.0	96.2	81.0	0.0	0.0	0.0
81.0	81.0	96.2	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
146.2	107.8	107.8	0.0	0.0	0.0
107.8	146.2	107.8	0.0	0.0	0.0
107.8	107.8	146.2	0.0	0.0	0.0
0.0	0.0	0.0	60.3	0.0	0.0
0.0	0.0	0.0	0.0	60.3	0.0
0.0	0.0	0.0	0.0	0.0	60.3

Elastic constants [bcc]

1	2	3	4	5	6
88.5	119.0	119.0	0.0	0.0	0.0
119.0	88.5	119.0	0.0	0.0	0.0
119.0	119.0	88.5	0.0	0.0	0.0
0.0	0.0	0.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	31.5	0.0
0.0	0.0	0.0	0.0	0.0	31.5

Elastic constants [hcp]

1	2	3	4	5	6
192.2	79.3	87.7	0.0	0.0	0.0
79.3	192.2	87.7	0.0	0.0	0.0
87.7	87.7	207.0	0.0	0.0	0.0
0.0	0.0	0.0	44.1	0.0	0.0
0.0	0.0	0.0	0.0	44.1	0.0
0.0	0.0	0.0	0.0	0.0	55.5