polymlp-00187 (W-2024-07-19)

Energy distribution

../../../../_images/distribution2812.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred637.png

Equation of state

../../../../_images/polymlp_eos637.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep637.png

Phonon density of states

../../../../_images/polymlp_phonon_dos637.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31829-[Graphite(3R)]

-8.90474

-8.904

icsd-76156-[bcc-W]

-8.90474

-8.90313

icsd-648333-[Pa]

-8.90474

-8.90314

icsd-97742-[Sb2Te3]

-8.90474

-8.90338

icsd-43216-[Sn(tI2)]

-8.90474

-8.90314

icsd-194468-[I2]

-8.90474

-8.90466

icsd-157920-[IrV]

-8.90474

-8.90315

icsd-246446-[Bi(III)]

-8.90474

-8.90314

icsd-236858-[O8]

-8.90474

-8.9046

icsd-656457-[Po(hR1)]

-8.90474

-8.90401

icsd-42679-[Sb(mP4)]

-8.90474

-8.90465

icsd-52412-[Sc]

-8.90474

-8.90465

icsd-162256-[Ga]

-8.90473

-8.90465

icsd-652876-[hcp-Mg]

-8.90473

-8.90464

icsd-653719-[Bi]

-8.90473

-8.90464

icsd-31692-[Pu(mP16)]

-8.90472

-8.90338

icsd-105489-[FeB]

-8.90462

-8.91148

icsd-109012-[Li(cI16)]

-8.9046

-8.91157

icsd-108326-[Cr3Si]

-8.82151

-8.8228

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

-8.73081

-8.73191

icsd-76041-[U(beta)]

-8.7308

-8.73188

icsd-280872-[Ta(tP30)]

-8.73079

-8.7319

icsd-30606-[Se(beta)]

-8.69585

-8.70618

icsd-248474-[Pu(oF8)]

-8.61642

-8.61987

icsd-189786-[Si(oS16)]

-8.61468

-8.6208

icsd-52501-[Te(mP4)]

-8.61468

-8.62079

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

-8.61211

-8.61363

icsd-57192-[Cs(tP8)]

-8.60238

-8.59721

icsd-165725-[Co(tP28)]

-8.5829

-8.58834

icsd-642937-[Mn(cP20)]

-8.57223

-8.57298

icsd-653797-[Pu(mS34)]

-8.55973

-8.5659

icsd-248500-[O2(mS4)]

-8.52086

-8.52167

icsd-168172-[I(Immm)]

-8.52081

-8.52257

icsd-161381-[K(HP)]

-8.50506

-8.50729

icsd-26482-[N2(cP8)]

-8.49116

-8.49228

icsd-27249-[CO]

-8.49115

-8.49228

icsd-104296-[Hg(LT)]

-8.48827

-8.48928

icsd-616526-[As]

-8.48826

-8.48929

icsd-108682-[Pr(hP6)]

-8.48814

-8.49609

icsd-653381-[U]

-8.47041

-8.45788

icsd-52916-[La]

-8.41446

-8.41617

icsd-52914-[ccp-Cu]

-8.41382

-8.41133

icsd-652633-[Sm]

-8.41058

-8.40994

icsd-37090-[S6]

-8.37915

-8.38391

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

-8.37218

-8.37633

icsd-187431-[CaHg2]

-8.3637

-8.36223

icsd-56897-[SmNiSb]

-8.36368

-8.36224

icsd-609832-[P(black)]

-8.17431

-8.17514

icsd-188336-[(Ca8)xCa2]

-8.17431

-8.17514

icsd-2091-[Se3S5]

-8.15657

-8.15996

icsd-43251-[S8(Fddd)]

-8.15117

-8.15147

icsd-173517-[Ge(HP)]

-8.1508

-8.15735

icsd-43539-[Ga(Cmcm)]

-8.11181

-8.11625

icsd-26463-[S12]

-8.06467

-8.07045

icsd-165132-[B28]

-8.05791

-8.06845

icsd-15535-[O2(hR2)]

-7.97446

-7.97693

icsd-189436-[B(tP50)]

-7.96735

-7.9694

icsd-189460-[MnP]

-7.94571

-7.94463

icsd-109018-[Cs(HP)]

-7.80019

-7.80559

icsd-236662-[Sn]

-7.78582

-7.78613

icsd-56503-[GaSb]

-7.78582

-7.78613

icsd-182587-[Nickeline-NiAs]

-7.74083

-7.74109

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

-7.73901

-7.74061

icsd-28540-[H2]

-7.70152

-7.70181

icsd-182732-[BN(P1)]

-7.70152

-7.7025

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

-7.64487

-7.64656

icsd-62747-[B(hR12)]

-7.56434

-7.56765

icsd-653045-[Se(gamma)]

-7.46944

-7.47102

icsd-162242-[Ca(III)]

-7.46942

-7.47369

icsd-181082-[C(P1)]

-7.46936

-7.47396

icsd-43211-[Po(alpha)]

-7.46936

-7.47396

icsd-109027-[Sr(HP)]

-7.46936

-7.47534

icsd-88815-[Graphite(oS16)]

-7.43896

-7.44063

icsd-193439-[Graphite(2H)]

-7.2809

-7.28031

icsd-644520-[N2(epsilon)]

-7.26957

-7.27341

icsd-24892-[N2]

-7.22853

-7.22967

icsd-245956-[Ge]

-7.06419

-7.06437

icsd-88820-[Si(HP)]

-6.77027

-6.77045

icsd-185973-[C3N2]

-6.36642

-6.37673

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

-6.33082

-6.33138

icsd-167204-[Ge(hP8)]

-6.31325

-6.31234

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

-6.27426

-6.27584

icsd-245950-[Ge(cF136)]

-6.273

-6.27845

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

-6.16588

-6.16863

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8047

3.1683

3.1683

3.1683

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3024

5.0872

5.0872

2.6779

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8047

3.1683

3.1683

3.1683

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

146.5769

2.7731

2.7731

22.0098

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8047

3.1683

3.1683

3.1683

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.6355

5.7853

5.7853

5.7853

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.0414

2.6228

2.6228

2.6228

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

64.9527

4.0197

4.0197

4.0197

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8047

3.1683

3.1683

3.1683

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8047

3.1683

3.1683

3.1683

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

530.6

199.1

199.1

0.0

0.0

0.0

199.1

530.6

199.1

0.0

0.0

0.0

199.1

199.1

530.6

0.0

0.0

0.0

0.0

0.0

0.0

142.7

0.0

0.0

0.0

0.0

0.0

0.0

142.7

0.0

0.0

0.0

0.0

0.0

0.0

142.7
Elastic constants [Sn]

1

2

3

4

5

6

492.2

49.0

185.6

0.0

0.0

0.0

49.0

492.2

185.6

0.0

0.0

0.0

185.6

185.6

375.6

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

508.0

221.7

199.1

0.0

0.0

0.0

221.7

508.0

199.1

0.0

0.0

0.0

199.1

199.1

530.6

0.0

0.0

0.0

0.0

0.0

0.0

143.7

0.0

0.0

0.0

0.0

0.0

0.0

143.7

0.0

0.0

0.0

0.0

0.0

0.0

165.3
Elastic constants [Sm]

1

2

3

4

5

6

253.5

481.7

201.5

12.7

0.0

0.0

481.7

253.5

201.6

0.0

0.0

0.0

201.5

201.6

367.9

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

12.3

0.0
Elastic constants [La]

1

2

3

4

5

6

530.6

199.1

199.1

0.0

0.0

0.0

199.1

508.0

221.7

0.0

0.0

0.0

199.1

221.7

508.0

0.0

0.0

0.0

0.0

0.0

0.0

165.3

0.0

0.0

0.0

0.0

0.0

0.0

143.5

0.0

0.0

0.0

0.0

0.0

0.0

143.5
Elastic constants [diamond]

1

2

3

4

5

6

113.6

114.6

114.6

0.0

0.0

0.0

114.6

113.6

114.6

0.0

0.0

0.0

114.6

114.6

113.6

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

27.5
Elastic constants [sc]

1

2

3

4

5

6

493.8

77.0

77.0

0.0

0.0

0.0

77.0

493.8

77.0

0.0

0.0

0.0

77.0

77.0

493.8

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

128.2

426.2

426.2

0.0

0.0

0.0

426.2

128.2

426.2

0.0

0.0

0.0

426.2

426.2

128.2

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

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

530.6

199.1

199.1

0.0

0.0

0.0

199.1

530.6

199.1

0.0

0.0

0.0

199.1

199.1

530.6

0.0

0.0

0.0

0.0

0.0

0.0

142.7

0.0

0.0

0.0

0.0

0.0

0.0

142.7

0.0

0.0

0.0

0.0

0.0

0.0

142.7
Elastic constants [hcp]

1

2

3

4

5

6

530.6

199.1

199.1

0.0

0.0

0.0

199.1

508.0

221.7

0.0

0.0

0.0

199.1

221.7

508.0

0.0

0.0

0.0

0.0

0.0

0.0

165.3

0.0

0.0

0.0

0.0

0.0

0.0

143.5

0.0

0.0

0.0

0.0

0.0

0.0

143.5