polymlp-00098 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2747.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred572.png

Equation of state

../../../../_images/polymlp_eos572.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep572.png

Phonon density of states

../../../../_images/polymlp_phonon_dos572.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-8.19452

-8.19484

icsd-246446-[Bi(III)]

-8.19452

-8.19484

icsd-648333-[Pa]

-8.19452

-8.19484

icsd-43216-[Sn(tI2)]

-8.19452

-8.19484

icsd-656457-[Po(hR1)]

-8.19452

-8.19484

icsd-42679-[Sb(mP4)]

-8.19452

-8.19492

icsd-194468-[I2]

-8.19452

-8.19513

icsd-52412-[Sc]

-8.19452

-8.19492

icsd-182760-[C(C2/m)]

-8.19452

-8.19491

icsd-157920-[IrV]

-8.19452

-8.19454

icsd-31829-[Graphite(3R)]

-8.19451

-8.19462

icsd-97742-[Sb2Te3]

-8.1945

-8.19535

icsd-109012-[Li(cI16)]

-8.1945

-8.19777

icsd-31692-[Pu(mP16)]

-8.19449

-8.19498

icsd-105489-[FeB]

-8.19448

-8.19778

icsd-76166-[U(beta)-CrFe]

-8.18727

-8.19558

icsd-76041-[U(beta)]

-8.18725

-8.19558

icsd-280872-[Ta(tP30)]

-8.18689

-8.19557

icsd-108326-[Cr3Si]

-8.17159

-8.16885

icsd-30606-[Se(beta)]

-8.10473

-8.10936

icsd-43058-[Mn(alpha)-Mn(cI58)]

-8.10466

-8.10881

icsd-173517-[Ge(HP)]

-8.08457

-8.08174

icsd-248474-[Pu(oF8)]

-8.06409

-8.06342

icsd-57192-[Cs(tP8)]

-8.06235

-8.06575

icsd-642937-[Mn(cP20)]

-8.06118

-8.05235

icsd-52501-[Te(mP4)]

-8.05507

-8.05913

icsd-189786-[Si(oS16)]

-8.05486

-8.05934

icsd-653797-[Pu(mS34)]

-8.03944

-8.04289

icsd-165725-[Co(tP28)]

-8.03166

-8.04027

icsd-639810-[In]

-8.03107

-8.02993

icsd-168172-[I(Immm)]

-8.03107

-8.02993

icsd-2091-[Se3S5]

-8.01153

-8.01768

icsd-31170-[C(P63mc)]

-7.99986

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99979

-7.99711

icsd-653381-[U]

-7.9821

-7.9911

icsd-193439-[Graphite(2H)]

-7.97785

-7.98233

icsd-56897-[SmNiSb]

-7.97293

-7.97423

icsd-187431-[CaHg2]

-7.97293

-7.97423

icsd-653045-[Se(gamma)]

-7.94876

-7.94773

icsd-616526-[As]

-7.94875

-7.94707

icsd-104296-[Hg(LT)]

-7.94875

-7.94908

icsd-52914-[ccp-Cu]

-7.94875

-7.94748

icsd-236858-[O8]

-7.94874

-7.94764

icsd-108682-[Pr(hP6)]

-7.94826

-7.95024

icsd-248500-[O2(mS4)]

-7.9465

-7.94525

icsd-161381-[K(HP)]

-7.93013

-7.93643

icsd-52916-[La]

-7.93011

-7.93645

icsd-652633-[Sm]

-7.92399

-7.92078

icsd-652876-[hcp-Mg]

-7.9147

-7.91059

icsd-245956-[Ge]

-7.89029

-7.90267

icsd-26482-[N2(cP8)]

-7.87356

-7.87042

icsd-27249-[CO]

-7.87356

-7.87042

icsd-609832-[P(black)]

-7.79022

-7.79054

icsd-37090-[S6]

-7.73474

-7.75127

icsd-43251-[S8(Fddd)]

-7.72178

-7.72214

icsd-165132-[B28]

-7.67542

-7.67818

icsd-24892-[N2]

-7.67413

-7.67584

icsd-189460-[MnP]

-7.58889

-7.59208

icsd-644520-[N2(epsilon)]

-7.5847

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53322

-7.53401

icsd-109035-[Ca.15Sn.85]

-7.5109

-7.5153

icsd-162242-[Ca(III)]

-7.51089

-7.51311

icsd-162256-[Ga]

-7.51088

-7.51246

icsd-109018-[Cs(HP)]

-7.502

-7.50813

icsd-109028-[Bi(I4/mcm)]

-7.48634

-7.48865

icsd-189436-[B(tP50)]

-7.46201

-7.46656

icsd-653719-[Bi]

-7.44987

-7.44811

icsd-56503-[GaSb]

-7.44563

-7.44366

icsd-236662-[Sn]

-7.44562

-7.44365

icsd-62747-[B(hR12)]

-7.42403

-7.43125

icsd-43211-[Po(alpha)]

-7.0884

-7.09108

icsd-181082-[C(P1)]

-7.0884

-7.09108

icsd-109027-[Sr(HP)]

-7.0884

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08839

-7.09109

icsd-181908-[Si(I4/mmm)]

-7.08839

-7.09109

icsd-182732-[BN(P1)]

-7.08839

-7.09108

icsd-26463-[S12]

-6.9501

-6.96313

icsd-28540-[H2]

-6.53676

-6.53811

icsd-88820-[Si(HP)]

-6.24491

-6.24547

icsd-245950-[Ge(cF136)]

-6.02885

-6.03127

icsd-185973-[C3N2]

-5.69727

-5.69547

icsd-30101-[Wurtzite-ZnS(2H)]

-5.36068

-5.36089

icsd-167204-[Ge(hP8)]

-5.3505

-5.34739

icsd-41979-[Diamond-C(cF8)]

-5.325

-5.32682

icsd-88815-[Graphite(oS16)]

-5.25562

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1722

3.3072

3.3072

3.3072

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4765

5.2537

5.2537

2.807

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4787

2.8756

2.8756

2.72

90.0

90.0

120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.2464

2.9132

2.9132

22.7562

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.6353

2.743

5.4808

9.8203

90.0

90.0

90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.5323

6.0508

6.0508

6.0508

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3123

2.7285

2.7285

2.7285

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5615

4.2089

4.2089

4.2089

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1722

3.3072

3.3072

3.3072

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1722

3.3072

3.3072

3.3072

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

216.3

174.5

174.5

0.0

0.0

0.0

174.5

216.3

174.5

0.0

0.0

0.0

174.5

174.5

216.3

0.0

0.0

0.0

0.0

0.0

0.0

44.8

0.0

0.0

0.0

0.0

0.0

0.0

44.8

0.0

0.0

0.0

0.0

0.0

0.0

44.8

Elastic constants [Sn]

1

2

3

4

5

6

279.8

48.6

96.1

0.0

0.0

0.0

48.6

279.8

96.1

0.0

0.0

0.0

96.1

96.1

375.5

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Bi]

1

2

3

4

5

6

326.0

57.8

226.4

0.0

0.0

0.0

57.8

375.6

57.8

0.0

0.0

0.0

226.4

57.8

326.0

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

48.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Sm]

1

2

3

4

5

6

198.2

226.1

181.7

13.9

0.0

0.0

226.1

198.2

181.7

0.0

0.0

0.0

181.7

181.7

282.9

0.3

0.0

0.0

13.9

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

13.8

0.0

0.0

0.0

0.0

13.8

0.0

Elastic constants [La]

1

2

3

4

5

6

302.2

154.5

142.9

0.0

0.0

0.0

154.5

271.4

183.2

0.0

0.0

0.0

142.9

183.2

272.4

0.0

0.0

0.0

0.0

0.0

0.0

51.6

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

1.4

Elastic constants [diamond]

1

2

3

4

5

6

6.4

84.7

84.7

0.0

0.0

0.0

84.7

6.4

84.7

0.0

0.0

0.0

84.7

84.7

6.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

Elastic constants [sc]

1

2

3

4

5

6

380.9

46.1

46.1

0.0

0.0

0.0

46.1

380.9

46.1

0.0

0.0

0.0

46.1

46.1

380.9

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

117.1

265.1

265.1

0.0

0.0

0.0

265.1

117.1

265.1

0.0

0.0

0.0

265.1

265.1

117.1

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8

Elastic constants [bcc]

1

2

3

4

5

6

216.3

174.5

174.5

0.0

0.0

0.0

174.5

216.3

174.5

0.0

0.0

0.0

174.5

174.5

216.3

0.0

0.0

0.0

0.0

0.0

0.0

44.8

0.0

0.0

0.0

0.0

0.0

0.0

44.8

0.0

0.0

0.0

0.0

0.0

0.0

44.8

Elastic constants [hcp]

1

2

3

4

5

6

216.3

174.5

174.5

0.0

0.0

0.0

174.5

239.9

150.9

0.0

0.0

0.0

174.5

150.9

239.9

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

44.5

0.0

0.0

0.0

0.0

0.0

0.0

44.5