polymlp-00068 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2646.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred471.png

Equation of state

../../../../_images/polymlp_eos471.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep471.png

Phonon density of states

../../../../_images/polymlp_phonon_dos471.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.74762

-3.74802

icsd-57192-[Cs(tP8)]

-3.74761

-3.74865

icsd-31829-[Graphite(3R)]

-3.74761

-3.74858

icsd-639810-[In]

-3.74761

-3.74864

icsd-168172-[I(Immm)]

-3.74761

-3.74864

icsd-157920-[IrV]

-3.74761

-3.74854

icsd-189786-[Si(oS16)]

-3.74761

-3.74857

icsd-248500-[O2(mS4)]

-3.74761

-3.74773

icsd-236858-[O8]

-3.74761

-3.74829

icsd-104296-[Hg(LT)]

-3.7476

-3.74242

icsd-97742-[Sb2Te3]

-3.7476

-3.74732

icsd-108682-[Pr(hP6)]

-3.7474

-3.74225

icsd-52916-[La]

-3.73288

-3.73359

icsd-161381-[K(HP)]

-3.73288

-3.73359

icsd-31170-[C(P63mc)]

-3.73282

-3.73353

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

-3.73227

-3.73342

icsd-652633-[Sm]

-3.72683

-3.72858

icsd-652876-[hcp-Mg]

-3.71547

-3.71583

icsd-653381-[U]

-3.71546

-3.71581

icsd-31692-[Pu(mP16)]

-3.71546

-3.71612

icsd-189460-[MnP]

-3.71541

-3.7158

icsd-246446-[Bi(III)]

-3.7073

-3.70728

icsd-52412-[Sc]

-3.70729

-3.70747

icsd-43216-[Sn(tI2)]

-3.70729

-3.70714

icsd-105489-[FeB]

-3.70728

-3.70144

icsd-648333-[Pa]

-3.70721

-3.70705

icsd-653719-[Bi]

-3.70717

-3.70734

icsd-76156-[bcc-W]

-3.70389

-3.70482

icsd-656457-[Po(hR1)]

-3.70389

-3.70503

icsd-15535-[O2(hR2)]

-3.70388

-3.70499

icsd-644520-[N2(epsilon)]

-3.70388

-3.70419

icsd-194468-[I2]

-3.70388

-3.70445

icsd-109012-[Li(cI16)]

-3.70382

-3.69801

icsd-248474-[Pu(oF8)]

-3.67857

-3.67926

icsd-30606-[Se(beta)]

-3.67407

-3.67665

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

-3.65257

-3.65251

icsd-280872-[Ta(tP30)]

-3.65252

-3.6524

icsd-76041-[U(beta)]

-3.65237

-3.65314

icsd-642937-[Mn(cP20)]

-3.65166

-3.64857

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

-3.65151

-3.6521

icsd-52501-[Te(mP4)]

-3.6478

-3.64798

icsd-56897-[SmNiSb]

-3.64284

-3.64243

icsd-187431-[CaHg2]

-3.64283

-3.64237

icsd-108326-[Cr3Si]

-3.62705

-3.62642

icsd-653797-[Pu(mS34)]

-3.61666

-3.61943

icsd-27249-[CO]

-3.60256

-3.60143

icsd-26482-[N2(cP8)]

-3.60256

-3.60143

icsd-165725-[Co(tP28)]

-3.59789

-3.59819

icsd-2091-[Se3S5]

-3.57834

-3.57849

icsd-37090-[S6]

-3.55552

-3.55494

icsd-26463-[S12]

-3.55256

-3.55621

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

-3.53074

-3.53079

icsd-56503-[GaSb]

-3.49703

-3.49736

icsd-162242-[Ca(III)]

-3.49702

-3.49574

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

-3.49702

-3.4963

icsd-43539-[Ga(Cmcm)]

-3.49682

-3.49754

icsd-28540-[H2]

-3.49328

-3.4929

icsd-193439-[Graphite(2H)]

-3.49327

-3.49275

icsd-609832-[P(black)]

-3.4932

-3.49312

icsd-42679-[Sb(mP4)]

-3.47798

-3.47704

icsd-109018-[Cs(HP)]

-3.47208

-3.46652

icsd-189436-[B(tP50)]

-3.45044

-3.45023

icsd-162256-[Ga]

-3.42754

-3.42916

icsd-165132-[B28]

-3.42145

-3.42388

icsd-236662-[Sn]

-3.40701

-3.4063

icsd-43251-[S8(Fddd)]

-3.38749

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.3769

-3.37715

icsd-182732-[BN(P1)]

-3.3769

-3.37715

icsd-24892-[N2]

-3.37689

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30659

-3.30709

icsd-653045-[Se(gamma)]

-3.24312

-3.24303

icsd-616526-[As]

-3.24312

-3.24303

icsd-43211-[Po(alpha)]

-3.24311

-3.24184

icsd-109027-[Sr(HP)]

-3.24311

-3.24184

icsd-181082-[C(P1)]

-3.24311

-3.24184

icsd-62747-[B(hR12)]

-3.21325

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13587

-3.13592

icsd-173517-[Ge(HP)]

-3.12485

-3.11718

icsd-185973-[C3N2]

-2.99519

-2.99718

icsd-88820-[Si(HP)]

-2.87663

-2.87551

icsd-245956-[Ge]

-2.87656

-2.87558

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

-2.64133

-2.64158

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

-2.63936

-2.63949

icsd-167204-[Ge(hP8)]

-2.62798

-2.62831

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

-2.61416

-2.61385

icsd-245950-[Ge(cF136)]

-2.56673

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8216

3.2752

3.2752

2.8734

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.261

5.0036

5.0036

2.6866

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8216

3.2752

3.2752

2.8734

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1067

2.7775

2.7775

20.672

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3284

2.7803

2.7803

9.1608

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

195.6342

5.8052

5.8052

5.8052

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7719

2.6096

2.6096

2.6096

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.132

3.9393

3.9393

3.9393

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7867

3.1342

3.1342

3.1342

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7365

2.7709

2.7709

4.6227

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

155.7

184.6

167.7

0.0

0.0

0.0

184.6

155.7

167.7

0.0

0.0

0.0

167.7

167.7

201.0

0.0

0.0

0.0

0.0

0.0

0.0

60.9

0.0

0.0

0.0

0.0

0.0

0.0

60.9

0.0

0.0

0.0

0.0

0.0

0.0

97.6
Elastic constants [Sn]

1

2

3

4

5

6

301.5

44.9

78.4

0.0

0.0

0.0

44.9

301.5

78.4

0.0

0.0

0.0

78.4

78.4

259.3

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 [Bi]

1

2

3

4

5

6

267.7

72.6

167.7

0.0

0.0

0.0

72.6

267.7

167.7

0.0

0.0

0.0

167.7

167.7

201.0

0.0

0.0

0.0

0.0

0.0

0.0

61.0

0.0

0.0

0.0

0.0

0.0

0.0

61.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

229.5

130.9

113.8

6.8

0.0

0.0

130.9

229.5

113.8

0.0

0.0

0.0

113.8

113.8

240.5

0.1

0.0

0.0

6.8

0.0

0.1

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.1

6.8

0.0

0.0

0.0

0.0

6.8

49.5
Elastic constants [La]

1

2

3

4

5

6

231.4

132.7

117.7

0.0

0.0

0.0

132.7

231.5

117.7

0.0

0.0

0.0

117.7

117.7

247.9

0.0

0.0

0.0

0.0

0.0

0.0

33.0

0.0

0.0

0.0

0.0

0.0

0.0

33.0

0.0

0.0

0.0

0.0

0.0

0.0

49.6
Elastic constants [diamond]

1

2

3

4

5

6

45.4

65.4

65.4

0.0

0.0

0.0

65.4

45.4

65.4

0.0

0.0

0.0

65.4

65.4

45.4

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1
Elastic constants [sc]

1

2

3

4

5

6

290.3

34.5

34.5

0.0

0.0

0.0

34.5

290.3

34.5

0.0

0.0

0.0

34.5

34.5

290.3

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

185.1

145.3

145.3

0.0

0.0

0.0

145.3

185.1

145.3

0.0

0.0

0.0

145.3

145.3

185.1

0.0

0.0

0.0

0.0

0.0

0.0

63.0

0.0

0.0

0.0

0.0

0.0

0.0

63.0

0.0

0.0

0.0

0.0

0.0

0.0

63.0
Elastic constants [bcc]

1

2

3

4

5

6

158.2

175.0

175.0

0.0

0.0

0.0

175.0

158.2

175.0

0.0

0.0

0.0

175.0

175.0

158.2

0.0

0.0

0.0

0.0

0.0

0.0

82.0

0.0

0.0

0.0

0.0

0.0

0.0

82.0

0.0

0.0

0.0

0.0

0.0

0.0

82.0
Elastic constants [hcp]

1

2

3

4

5

6

229.9

130.0

108.4

0.0

0.0

0.0

130.0

229.9

108.4

0.0

0.0

0.0

108.4

108.4

224.4

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

50.2