polymlp-00035 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2641.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred466.png

Equation of state

../../../../_images/polymlp_eos466.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep466.png

Phonon density of states

../../../../_images/polymlp_phonon_dos466.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.74756

-3.74802

icsd-31829-[Graphite(3R)]

-3.74756

-3.74858

icsd-639810-[In]

-3.74756

-3.74864

icsd-168172-[I(Immm)]

-3.74756

-3.74864

icsd-57192-[Cs(tP8)]

-3.74756

-3.74865

icsd-157920-[IrV]

-3.74755

-3.74854

icsd-248500-[O2(mS4)]

-3.74755

-3.74773

icsd-236858-[O8]

-3.74755

-3.74829

icsd-189786-[Si(oS16)]

-3.74755

-3.74857

icsd-97742-[Sb2Te3]

-3.74754

-3.74732

icsd-104296-[Hg(LT)]

-3.74753

-3.74242

icsd-108682-[Pr(hP6)]

-3.74732

-3.74225

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

-3.73201

-3.73342

icsd-161381-[K(HP)]

-3.73192

-3.73359

icsd-52916-[La]

-3.73192

-3.73359

icsd-31170-[C(P63mc)]

-3.73186

-3.73353

icsd-652633-[Sm]

-3.72704

-3.72858

icsd-652876-[hcp-Mg]

-3.71729

-3.71583

icsd-653381-[U]

-3.71728

-3.71581

icsd-31692-[Pu(mP16)]

-3.71728

-3.71612

icsd-189460-[MnP]

-3.71721

-3.7158

icsd-246446-[Bi(III)]

-3.70687

-3.70728

icsd-105489-[FeB]

-3.70681

-3.70144

icsd-52412-[Sc]

-3.70676

-3.70747

icsd-43216-[Sn(tI2)]

-3.70674

-3.70714

icsd-648333-[Pa]

-3.70641

-3.70705

icsd-653719-[Bi]

-3.70626

-3.70734

icsd-76156-[bcc-W]

-3.70307

-3.70482

icsd-15535-[O2(hR2)]

-3.70307

-3.70499

icsd-656457-[Po(hR1)]

-3.70307

-3.70503

icsd-644520-[N2(epsilon)]

-3.70307

-3.70419

icsd-194468-[I2]

-3.70306

-3.70445

icsd-109012-[Li(cI16)]

-3.70299

-3.69801

icsd-248474-[Pu(oF8)]

-3.67894

-3.67926

icsd-30606-[Se(beta)]

-3.67045

-3.67665

icsd-642937-[Mn(cP20)]

-3.65448

-3.64857

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

-3.65446

-3.65251

icsd-280872-[Ta(tP30)]

-3.65444

-3.6524

icsd-76041-[U(beta)]

-3.65379

-3.65314

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

-3.64906

-3.6521

icsd-56897-[SmNiSb]

-3.64448

-3.64243

icsd-187431-[CaHg2]

-3.64446

-3.64237

icsd-52501-[Te(mP4)]

-3.64376

-3.64798

icsd-108326-[Cr3Si]

-3.62967

-3.62642

icsd-653797-[Pu(mS34)]

-3.61632

-3.61943

icsd-27249-[CO]

-3.60527

-3.60143

icsd-26482-[N2(cP8)]

-3.60522

-3.60143

icsd-165725-[Co(tP28)]

-3.59567

-3.59819

icsd-2091-[Se3S5]

-3.58004

-3.57849

icsd-37090-[S6]

-3.55319

-3.55494

icsd-26463-[S12]

-3.54822

-3.55621

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

-3.52811

-3.53079

icsd-162242-[Ca(III)]

-3.49632

-3.49574

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

-3.49632

-3.4963

icsd-56503-[GaSb]

-3.49631

-3.49736

icsd-193439-[Graphite(2H)]

-3.49424

-3.49275

icsd-28540-[H2]

-3.49422

-3.4929

icsd-609832-[P(black)]

-3.49419

-3.49312

icsd-43539-[Ga(Cmcm)]

-3.4806

-3.49754

icsd-109018-[Cs(HP)]

-3.47684

-3.46652

icsd-42679-[Sb(mP4)]

-3.47645

-3.47704

icsd-189436-[B(tP50)]

-3.44806

-3.45023

icsd-162256-[Ga]

-3.42687

-3.42916

icsd-165132-[B28]

-3.41377

-3.42388

icsd-236662-[Sn]

-3.41092

-3.4063

icsd-43251-[S8(Fddd)]

-3.38573

-3.38794

icsd-182732-[BN(P1)]

-3.37421

-3.37715

icsd-188336-[(Ca8)xCa2]

-3.3742

-3.37715

icsd-24892-[N2]

-3.37415

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30495

-3.30709

icsd-653045-[Se(gamma)]

-3.24391

-3.24303

icsd-616526-[As]

-3.24391

-3.24303

icsd-43211-[Po(alpha)]

-3.2439

-3.24184

icsd-109027-[Sr(HP)]

-3.2439

-3.24184

icsd-181082-[C(P1)]

-3.2439

-3.24184

icsd-62747-[B(hR12)]

-3.2135

-3.21336

icsd-173517-[Ge(HP)]

-3.15066

-3.11718

icsd-88815-[Graphite(oS16)]

-3.13383

-3.13592

icsd-185973-[C3N2]

-2.99526

-2.99718

icsd-245956-[Ge]

-2.87638

-2.87558

icsd-88820-[Si(HP)]

-2.87626

-2.87551

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

-2.6376

-2.64158

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

-2.63609

-2.63949

icsd-167204-[Ge(hP8)]

-2.62773

-2.62831

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

-2.61959

-2.61385

icsd-245950-[Ge(cF136)]

-2.56762

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7999

3.2602

3.2602

2.8977

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.9968

5.0267

5.0267

2.6515

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7999

3.2602

3.2602

2.8977

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.0399

2.7756

2.7756

20.6897

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3135

2.7775

2.7775

9.1772

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.927

5.7882

5.7882

5.7882

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7664

2.6094

2.6094

2.6094

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.1599

3.9399

3.9399

3.9399

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7767

3.1338

3.1338

3.1338

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7086

2.772

2.772

4.6148

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

148.8

184.2

156.8

0.0

0.0

0.0

184.2

148.8

156.8

0.0

0.0

0.0

156.8

156.8

197.6

0.0

0.0

0.0

0.0

0.0

0.0

65.5

0.0

0.0

0.0

0.0

0.0

0.0

65.5

0.0

0.0

0.0

0.0

0.0

0.0

94.8
Elastic constants [Sn]

1

2

3

4

5

6

300.3

61.8

71.4

0.0

0.0

0.0

61.8

300.3

71.4

0.0

0.0

0.0

71.4

71.4

260.0

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

261.4

71.7

156.8

0.0

0.0

0.0

71.7

261.4

156.8

0.0

0.0

0.0

156.8

156.8

197.6

0.0

0.0

0.0

0.0

0.0

0.0

65.6

0.0

0.0

0.0

0.0

0.0

0.0

65.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

240.5

140.2

121.1

6.0

0.0

0.0

140.2

240.5

121.1

0.0

0.0

0.0

121.1

121.1

255.1

0.0

0.0

0.0

6.0

0.0

0.0

33.6

0.0

0.0

0.0

0.0

0.0

0.0

33.6

6.0

0.0

0.0

0.0

0.0

6.0

50.3
Elastic constants [La]

1

2

3

4

5

6

240.4

141.0

122.1

0.0

0.0

0.0

141.0

240.4

122.1

0.0

0.0

0.0

122.1

122.1

252.7

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

49.9
Elastic constants [diamond]

1

2

3

4

5

6

35.0

61.5

61.5

0.0

0.0

0.0

61.5

35.0

61.5

0.0

0.0

0.0

61.5

61.5

35.0

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

48.9

0.0

0.0

0.0

0.0

0.0

0.0

48.9
Elastic constants [sc]

1

2

3

4

5

6

254.4

31.1

31.1

0.0

0.0

0.0

31.1

254.4

31.1

0.0

0.0

0.0

31.1

31.1

254.4

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 [fcc]

1

2

3

4

5

6

196.9

154.6

154.6

0.0

0.0

0.0

154.6

196.9

154.6

0.0

0.0

0.0

154.6

154.6

196.9

0.0

0.0

0.0

0.0

0.0

0.0

60.8

0.0

0.0

0.0

0.0

0.0

0.0

60.8

0.0

0.0

0.0

0.0

0.0

0.0

60.8
Elastic constants [bcc]

1

2

3

4

5

6

148.8

171.1

171.1

0.0

0.0

0.0

171.1

148.8

171.1

0.0

0.0

0.0

171.1

171.1

148.8

0.0

0.0

0.0

0.0

0.0

0.0

77.9

0.0

0.0

0.0

0.0

0.0

0.0

77.9

0.0

0.0

0.0

0.0

0.0

0.0

77.9
Elastic constants [hcp]

1

2

3

4

5

6

240.7

138.8

119.0

0.0

0.0

0.0

138.8

240.7

119.0

0.0

0.0

0.0

119.0

119.0

258.7

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

51.1