polymlp-00035 (Li-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-104296-[Hg(LT)]	-1.60682	-1.60686
icsd-52914-[ccp-Cu]	-1.60681	-1.60616
icsd-652876-[hcp-Mg]	-1.6068	-1.60685
icsd-189786-[Si(oS16)]	-1.60674	-1.60718
icsd-161381-[K(HP)]	-1.60664	-1.60698
icsd-168172-[I(Immm)]	-1.60663	-1.60713
icsd-652633-[Sm]	-1.60662	-1.60632
icsd-52501-[Te(mP4)]	-1.60659	-1.60702
icsd-31692-[Pu(mP16)]	-1.60656	-1.60653
icsd-52916-[La]	-1.6065	-1.60691
icsd-57192-[Cs(tP8)]	-1.60636	-1.60698
icsd-248500-[O2(mS4)]	-1.60632	-1.60666
icsd-639810-[In]	-1.60629	-1.60599
icsd-108682-[Pr(hP6)]	-1.60627	-1.60629
icsd-653381-[U]	-1.60622	-1.60608
icsd-157920-[IrV]	-1.60577	-1.60618
icsd-76156-[bcc-W]	-1.60535	-1.60466
icsd-656457-[Po(hR1)]	-1.60532	-1.6052
icsd-31829-[Graphite(3R)]	-1.60528	-1.60536
icsd-52412-[Sc]	-1.60525	-1.60517
icsd-648333-[Pa]	-1.60523	-1.60541
icsd-182760-[C(C2/m)]	-1.60518	-1.60495
icsd-97742-[Sb2Te3]	-1.60515	-1.60479
icsd-43216-[Sn(tI2)]	-1.60503	-1.60562
icsd-105489-[FeB]	-1.60498	-1.605
icsd-246446-[Bi(III)]	-1.6047	-1.60542
icsd-194468-[I2]	-1.60469	-1.60444
icsd-109012-[Li(cI16)]	-1.60446	-1.60462
icsd-248474-[Pu(oF8)]	-1.59839	-1.5979
icsd-187431-[CaHg2]	-1.5939	-1.59415
icsd-56897-[SmNiSb]	-1.59385	-1.59409
icsd-76166-[U(beta)-CrFe]	-1.59282	-1.59268
icsd-280872-[Ta(tP30)]	-1.59272	-1.59259
icsd-76041-[U(beta)]	-1.59271	-1.59254
icsd-108326-[Cr3Si]	-1.58949	-1.59012
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.58934	-1.58883
icsd-642937-[Mn(cP20)]	-1.5867	-1.58478
icsd-653797-[Pu(mS34)]	-1.58531	-1.58594
icsd-26482-[N2(cP8)]	-1.57705	-1.57723
icsd-27249-[CO]	-1.577	-1.57726
icsd-15535-[O2(hR2)]	-1.57229	-1.57125
icsd-24892-[N2]	-1.57223	-1.57149
icsd-236858-[O8]	-1.57163	-1.57117
icsd-609832-[P(black)]	-1.56872	-1.5687
icsd-43539-[Ga(Cmcm)]	-1.56857	-1.56859
icsd-165725-[Co(tP28)]	-1.56545	-1.56716
icsd-109035-[Ca.15Sn.85]	-1.54039	-1.54013
icsd-109028-[Bi(I4/mcm)]	-1.54003	-1.54014
icsd-182587-[Nickeline-NiAs]	-1.53843	-1.53789
icsd-109018-[Cs(HP)]	-1.53601	-1.53748
icsd-644520-[N2(epsilon)]	-1.53504	-1.53538
icsd-2091-[Se3S5]	-1.5339	-1.53628
icsd-43251-[S8(Fddd)]	-1.5332	-1.53372
icsd-236662-[Sn]	-1.53315	-1.53311
icsd-56503-[GaSb]	-1.53314	-1.53309
icsd-653719-[Bi]	-1.53313	-1.53298
icsd-37090-[S6]	-1.53116	-1.53134
icsd-30606-[Se(beta)]	-1.52935	-1.53138
icsd-42679-[Sb(mP4)]	-1.52675	-1.52534
icsd-162256-[Ga]	-1.52013	-1.52024
icsd-165132-[B28]	-1.50611	-1.50507
icsd-189460-[MnP]	-1.50008	-1.50081
icsd-162242-[Ca(III)]	-1.48601	-1.48627
icsd-616526-[As]	-1.48592	-1.48534
icsd-109027-[Sr(HP)]	-1.48591	-1.48558
icsd-181082-[C(P1)]	-1.4859	-1.48557
icsd-43211-[Po(alpha)]	-1.48588	-1.48555
icsd-182732-[BN(P1)]	-1.48587	-1.48554
icsd-653045-[Se(gamma)]	-1.48585	-1.48531
icsd-62747-[B(hR12)]	-1.43673	-1.44073
icsd-173517-[Ge(HP)]	-1.43053	-1.43143
icsd-245956-[Ge]	-1.37818	-1.37611
icsd-88820-[Si(HP)]	-1.37708	-1.37665
icsd-26463-[S12]	-1.36596	-1.36596
icsd-245950-[Ge(cF136)]	-1.33942	-1.33944
icsd-193439-[Graphite(2H)]	-1.32208	-1.32214
icsd-31170-[C(P63mc)]	-1.32206	-1.32213
icsd-28540-[H2]	-1.31528	-1.31419
icsd-188336-[(Ca8)xCa2]	-1.23098	-1.2308
icsd-189436-[B(tP50)]	-1.15373	-1.15423
icsd-30101-[Wurtzite-ZnS(2H)]	-1.10106	-1.10173
icsd-167204-[Ge(hP8)]	-1.09511	-1.0967
icsd-41979-[Diamond-C(cF8)]	-1.09061	-1.09217
icsd-181908-[Si(I4/mmm)]	-1.04226	-1.03917
icsd-88815-[Graphite(oS16)]	-1.00948	-1.01317
icsd-185973-[C3N2]	-0.93295	-0.92483

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.6787	3.4392	3.4392	3.4392	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.342	5.3104	5.3104	2.8845	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3383	2.9386	2.9386	2.7196	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.7478	3.0583	3.0583	22.5615	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2731	3.0588	3.0588	10.0302	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
205.6085	5.9022	5.9022	5.9022	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.5015	2.7369	2.7369	2.7369	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2124	4.3305	4.3305	4.3305	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.6788	3.4392	3.4392	3.4392	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.57	3.0572	3.0572	5.0121	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
15.5	13.6	13.6	0.0	0.0	0.0
13.6	15.5	13.6	0.0	0.0	0.0
13.6	13.6	15.5	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	10.8

Elastic constants [Sn]

1	2	3	4	5	6
43.4	0.0	0.0	0.0	0.0	0.0
0.0	43.4	0.0	0.0	0.0	0.0
0.0	0.0	38.6	0.0	0.0	0.0
0.0	0.0	0.0	0.4	0.0	0.0
0.0	0.0	0.0	0.0	0.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
34.2	0.0	13.1	0.0	0.0	0.0
0.0	51.7	0.0	0.0	0.0	0.0
13.1	0.0	34.2	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	10.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
25.2	8.8	5.2	1.4	0.0	0.0
8.8	25.2	5.2	0.0	0.0	0.0
5.2	5.2	29.6	0.0	0.0	0.0
1.4	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	1.4
0.0	0.0	0.0	0.0	1.4	8.2

Elastic constants [La]

1	2	3	4	5	6
25.4	9.1	5.5	0.0	0.0	0.0
9.1	25.4	5.5	0.0	0.0	0.0
5.5	5.5	29.8	0.0	0.0	0.0
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
0.0	0.0	0.0	0.0	0.0	8.1

Elastic constants [diamond]

1	2	3	4	5	6
0.0	12.4	12.4	0.0	0.0	0.0
12.4	0.0	12.4	0.0	0.0	0.0
12.4	12.4	0.0	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

Elastic constants [sc]

1	2	3	4	5	6
54.9	0.0	0.0	0.0	0.0	0.0
0.0	54.9	0.0	0.0	0.0	0.0
0.0	0.0	54.9	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
16.4	13.0	13.0	0.0	0.0	0.0
13.0	16.4	13.0	0.0	0.0	0.0
13.0	13.0	16.4	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

Elastic constants [bcc]

1	2	3	4	5	6
15.5	13.6	13.6	0.0	0.0	0.0
13.6	15.5	13.6	0.0	0.0	0.0
13.6	13.6	15.5	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	10.8

Elastic constants [hcp]

1	2	3	4	5	6
25.0	8.3	4.7	0.0	0.0	0.0
8.3	25.0	4.7	0.0	0.0	0.0
4.7	4.7	29.7	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	8.3