polymlp-00099 (W-2024-07-19)

Energy distribution

../../../../_images/distribution2810.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred635.png

Equation of state

../../../../_images/polymlp_eos635.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep635.png

Phonon density of states

../../../../_images/polymlp_phonon_dos635.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-8.90455

-8.90314

icsd-76156-[bcc-W]

-8.90455

-8.90313

icsd-43216-[Sn(tI2)]

-8.90455

-8.90314

icsd-97742-[Sb2Te3]

-8.90455

-8.90338

icsd-31829-[Graphite(3R)]

-8.90455

-8.904

icsd-157920-[IrV]

-8.90455

-8.90315

icsd-246446-[Bi(III)]

-8.90455

-8.90314

icsd-194468-[I2]

-8.90455

-8.90466

icsd-656457-[Po(hR1)]

-8.90455

-8.90401

icsd-236858-[O8]

-8.90455

-8.9046

icsd-42679-[Sb(mP4)]

-8.90455

-8.90465

icsd-52412-[Sc]

-8.90455

-8.90465

icsd-162256-[Ga]

-8.90454

-8.90465

icsd-652876-[hcp-Mg]

-8.90454

-8.90464

icsd-653719-[Bi]

-8.90453

-8.90464

icsd-31692-[Pu(mP16)]

-8.90453

-8.90338

icsd-105489-[FeB]

-8.90444

-8.91148

icsd-109012-[Li(cI16)]

-8.90443

-8.91157

icsd-108326-[Cr3Si]

-8.82115

-8.8228

icsd-76041-[U(beta)]

-8.73242

-8.73188

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

-8.7324

-8.73191

icsd-280872-[Ta(tP30)]

-8.73239

-8.7319

icsd-30606-[Se(beta)]

-8.69249

-8.70618

icsd-52501-[Te(mP4)]

-8.6158

-8.62079

icsd-189786-[Si(oS16)]

-8.61579

-8.6208

icsd-248474-[Pu(oF8)]

-8.61545

-8.61987

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

-8.61332

-8.61363

icsd-57192-[Cs(tP8)]

-8.60368

-8.59721

icsd-165725-[Co(tP28)]

-8.58221

-8.58834

icsd-642937-[Mn(cP20)]

-8.5639

-8.57298

icsd-653797-[Pu(mS34)]

-8.55937

-8.5659

icsd-168172-[I(Immm)]

-8.52155

-8.52257

icsd-248500-[O2(mS4)]

-8.52153

-8.52167

icsd-161381-[K(HP)]

-8.50199

-8.50729

icsd-26482-[N2(cP8)]

-8.49045

-8.49228

icsd-27249-[CO]

-8.49045

-8.49228

icsd-104296-[Hg(LT)]

-8.48572

-8.48928

icsd-616526-[As]

-8.48571

-8.48929

icsd-108682-[Pr(hP6)]

-8.48558

-8.49609

icsd-653381-[U]

-8.47271

-8.45788

icsd-52914-[ccp-Cu]

-8.41845

-8.41133

icsd-52916-[La]

-8.41488

-8.41617

icsd-652633-[Sm]

-8.40941

-8.40994

icsd-37090-[S6]

-8.38159

-8.38391

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

-8.37316

-8.37633

icsd-187431-[CaHg2]

-8.36334

-8.36223

icsd-56897-[SmNiSb]

-8.36331

-8.36224

icsd-609832-[P(black)]

-8.17397

-8.17514

icsd-188336-[(Ca8)xCa2]

-8.17397

-8.17514

icsd-2091-[Se3S5]

-8.15597

-8.15996

icsd-173517-[Ge(HP)]

-8.15253

-8.15735

icsd-43251-[S8(Fddd)]

-8.15061

-8.15147

icsd-43539-[Ga(Cmcm)]

-8.11117

-8.11625

icsd-26463-[S12]

-8.06795

-8.07045

icsd-165132-[B28]

-8.04803

-8.06845

icsd-15535-[O2(hR2)]

-7.97538

-7.97693

icsd-189436-[B(tP50)]

-7.96717

-7.9694

icsd-189460-[MnP]

-7.94425

-7.94463

icsd-109018-[Cs(HP)]

-7.80289

-7.80559

icsd-236662-[Sn]

-7.78563

-7.78613

icsd-56503-[GaSb]

-7.78563

-7.78613

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

-7.7425

-7.74061

icsd-182587-[Nickeline-NiAs]

-7.74117

-7.74109

icsd-28540-[H2]

-7.70133

-7.70181

icsd-182732-[BN(P1)]

-7.70132

-7.7025

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

-7.64376

-7.64656

icsd-62747-[B(hR12)]

-7.5647

-7.56765

icsd-653045-[Se(gamma)]

-7.46931

-7.47102

icsd-162242-[Ca(III)]

-7.46928

-7.47369

icsd-181082-[C(P1)]

-7.46923

-7.47396

icsd-43211-[Po(alpha)]

-7.46923

-7.47396

icsd-109027-[Sr(HP)]

-7.46923

-7.47534

icsd-88815-[Graphite(oS16)]

-7.439

-7.44063

icsd-193439-[Graphite(2H)]

-7.28111

-7.28031

icsd-644520-[N2(epsilon)]

-7.27031

-7.27341

icsd-24892-[N2]

-7.22849

-7.22967

icsd-245956-[Ge]

-7.07155

-7.06437

icsd-88820-[Si(HP)]

-6.76932

-6.77045

icsd-185973-[C3N2]

-6.35685

-6.37673

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

-6.33321

-6.33138

icsd-167204-[Ge(hP8)]

-6.3121

-6.31234

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

-6.2744

-6.27584

icsd-245950-[Ge(cF136)]

-6.27359

-6.27845

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

-6.16547

-6.16863

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8133

3.1686

3.1686

3.1686

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3016

5.0921

5.0921

2.6727

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8133

3.1686

3.1686

3.1686

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

146.8125

2.7757

2.7757

22.0026

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8133

3.1686

3.1686

3.1686

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.7476

5.7864

5.7864

5.7864

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.0352

2.6224

2.6224

2.6224

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

64.9695

4.0201

4.0201

4.0201

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8133

3.1686

3.1686

3.1686

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8133

3.1686

3.1686

3.1686

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

523.3

231.3

231.3

0.0

0.0

0.0

231.3

523.3

231.3

0.0

0.0

0.0

231.3

231.3

523.3

0.0

0.0

0.0

0.0

0.0

0.0

145.7

0.0

0.0

0.0

0.0

0.0

0.0

145.7

0.0

0.0

0.0

0.0

0.0

0.0

145.7
Elastic constants [Sn]

1

2

3

4

5

6

447.3

74.8

149.2

0.0

0.0

0.0

74.8

447.3

149.2

0.0

0.0

0.0

149.2

149.2

431.9

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

22.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

523.8

230.8

231.3

0.0

0.0

0.0

230.8

523.8

231.3

0.0

0.0

0.0

231.3

231.3

523.3

0.0

0.0

0.0

0.0

0.0

0.0

146.4

0.0

0.0

0.0

0.0

0.0

0.0

146.4

0.0

0.0

0.0

0.0

0.0

0.0

146.6
Elastic constants [Sm]

1

2

3

4

5

6

230.5

450.2

214.5

5.3

0.0

0.0

450.2

230.5

214.5

0.0

0.0

0.0

214.5

214.5

379.8

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

5.3

0.0
Elastic constants [La]

1

2

3

4

5

6

523.3

231.3

231.3

0.0

0.0

0.0

231.3

523.8

230.8

0.0

0.0

0.0

231.3

230.8

523.8

0.0

0.0

0.0

0.0

0.0

0.0

146.6

0.0

0.0

0.0

0.0

0.0

0.0

146.3

0.0

0.0

0.0

0.0

0.0

0.0

146.3
Elastic constants [diamond]

1

2

3

4

5

6

128.6

147.8

147.8

0.0

0.0

0.0

147.8

128.6

147.8

0.0

0.0

0.0

147.8

147.8

128.6

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3
Elastic constants [sc]

1

2

3

4

5

6

456.0

37.7

37.7

0.0

0.0

0.0

37.7

456.0

37.7

0.0

0.0

0.0

37.7

37.7

456.0

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

0.0
Elastic constants [fcc]

1

2

3

4

5

6

156.4

399.0

399.0

0.0

0.0

0.0

399.0

156.4

399.0

0.0

0.0

0.0

399.0

399.0

156.4

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 [bcc]

1

2

3

4

5

6

523.3

231.3

231.3

0.0

0.0

0.0

231.3

523.3

231.3

0.0

0.0

0.0

231.3

231.3

523.3

0.0

0.0

0.0

0.0

0.0

0.0

145.7

0.0

0.0

0.0

0.0

0.0

0.0

145.7

0.0

0.0

0.0

0.0

0.0

0.0

145.7
Elastic constants [hcp]

1

2

3

4

5

6

523.3

231.3

231.3

0.0

0.0

0.0

231.3

523.8

230.8

0.0

0.0

0.0

231.3

230.8

523.8

0.0

0.0

0.0

0.0

0.0

0.0

146.6

0.0

0.0

0.0

0.0

0.0

0.0

146.3

0.0

0.0

0.0

0.0

0.0

0.0

146.3