polymlp-00066 (Re-2024-06-05)

Energy distribution

../../../../_images/distribution2674.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred499.png

Equation of state

../../../../_images/polymlp_eos499.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep499.png

Phonon density of states

../../../../_images/polymlp_phonon_dos499.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-7.79813

-7.79826

icsd-652876-[hcp-Mg]

-7.79813

-7.79825

icsd-189460-[MnP]

-7.79812

-7.79825

icsd-31692-[Pu(mP16)]

-7.79811

-7.79846

icsd-236858-[O8]

-7.79811

-7.79825

icsd-52916-[La]

-7.79764

-7.79878

icsd-161381-[K(HP)]

-7.79764

-7.79879

icsd-652633-[Sm]

-7.78943

-7.78647

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

-7.76156

-7.77341

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

-7.75135

-7.75082

icsd-52914-[ccp-Cu]

-7.7361

-7.73488

icsd-194468-[I2]

-7.7361

-7.73501

icsd-168172-[I(Immm)]

-7.7361

-7.7342

icsd-639810-[In]

-7.7361

-7.73419

icsd-616526-[As]

-7.7361

-7.73564

icsd-52501-[Te(mP4)]

-7.73609

-7.73419

icsd-189786-[Si(oS16)]

-7.73609

-7.73437

icsd-42679-[Sb(mP4)]

-7.73609

-7.73488

icsd-15535-[O2(hR2)]

-7.73609

-7.73567

icsd-157920-[IrV]

-7.73609

-7.73431

icsd-248500-[O2(mS4)]

-7.73609

-7.73498

icsd-57192-[Cs(tP8)]

-7.73607

-7.73416

icsd-104296-[Hg(LT)]

-7.73558

-7.75303

icsd-108682-[Pr(hP6)]

-7.73555

-7.75302

icsd-642937-[Mn(cP20)]

-7.72556

-7.73243

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

-7.70656

-7.70602

icsd-280872-[Ta(tP30)]

-7.70653

-7.70596

icsd-76041-[U(beta)]

-7.70649

-7.70596

icsd-30606-[Se(beta)]

-7.65034

-7.67817

icsd-165725-[Co(tP28)]

-7.64769

-7.6511

icsd-187431-[CaHg2]

-7.63205

-7.63278

icsd-56897-[SmNiSb]

-7.63204

-7.63277

icsd-108326-[Cr3Si]

-7.63032

-7.63053

icsd-653797-[Pu(mS34)]

-7.61097

-7.62618

icsd-245956-[Ge]

-7.60753

-7.60092

icsd-109012-[Li(cI16)]

-7.60697

-7.61157

icsd-26482-[N2(cP8)]

-7.55842

-7.55982

icsd-27249-[CO]

-7.55842

-7.55981

icsd-248474-[Pu(oF8)]

-7.50731

-7.50463

icsd-31170-[C(P63mc)]

-7.49164

-7.49259

icsd-52412-[Sc]

-7.48883

-7.48884

icsd-105489-[FeB]

-7.48825

-7.50219

icsd-43216-[Sn(tI2)]

-7.48824

-7.48903

icsd-246446-[Bi(III)]

-7.48821

-7.48905

icsd-648333-[Pa]

-7.4881

-7.48902

icsd-653719-[Bi]

-7.48663

-7.48638

icsd-97742-[Sb2Te3]

-7.48657

-7.48543

icsd-76156-[bcc-W]

-7.48553

-7.48661

icsd-656457-[Po(hR1)]

-7.48552

-7.48551

icsd-2091-[Se3S5]

-7.4824

-7.50335

icsd-165132-[B28]

-7.45542

-7.4585

icsd-37090-[S6]

-7.3609

-7.3328

icsd-43251-[S8(Fddd)]

-7.35947

-7.36167

icsd-43539-[Ga(Cmcm)]

-7.31624

-7.32075

icsd-26463-[S12]

-7.28202

-7.29966

icsd-31829-[Graphite(3R)]

-7.20917

-7.21187

icsd-24892-[N2]

-7.18769

-7.18923

icsd-62747-[B(hR12)]

-7.16755

-7.17298

icsd-189436-[B(tP50)]

-7.15049

-7.15337

icsd-188336-[(Ca8)xCa2]

-7.14775

-7.15055

icsd-609832-[P(black)]

-7.1035

-7.11

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

-7.09195

-7.09357

icsd-173517-[Ge(HP)]

-6.98751

-6.97945

icsd-182732-[BN(P1)]

-6.97976

-6.97961

icsd-28540-[H2]

-6.97975

-6.9796

icsd-182587-[Nickeline-NiAs]

-6.89634

-6.89676

icsd-56503-[GaSb]

-6.80629

-6.80852

icsd-236662-[Sn]

-6.80628

-6.80851

icsd-109018-[Cs(HP)]

-6.78935

-6.80075

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

-6.77668

-6.78006

icsd-162242-[Ca(III)]

-6.77667

-6.78112

icsd-162256-[Ga]

-6.74264

-6.74431

icsd-88815-[Graphite(oS16)]

-6.6945

-6.69568

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

-6.55319

-6.55574

icsd-644520-[N2(epsilon)]

-6.49975

-6.50114

icsd-88820-[Si(HP)]

-6.48635

-6.48633

icsd-43211-[Po(alpha)]

-6.44454

-6.43415

icsd-181082-[C(P1)]

-6.44454

-6.43415

icsd-109027-[Sr(HP)]

-6.44454

-6.43415

icsd-193439-[Graphite(2H)]

-6.42152

-6.42289

icsd-653045-[Se(gamma)]

-6.34102

-6.33269

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

-6.25818

-6.25877

icsd-167204-[Ge(hP8)]

-6.25168

-6.25272

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

-6.25145

-6.25331

icsd-245950-[Ge(cF136)]

-6.19041

-6.18924

icsd-185973-[C3N2]

-6.173

-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9816

3.1863

3.1863

2.9531

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.6034

5.0238

5.0238

2.5993

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.6007

3.9062

3.9062

3.9062

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

133.6195

2.7711

2.7711

20.0918

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.3655

2.7714

2.7714

8.9249

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.1222

5.6265

5.6265

5.6265

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.0026

2.5714

2.5714

2.5714

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.6007

3.9062

3.9062

3.9062

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9738

3.1063

3.1063

3.1063

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.7376

2.7718

2.7718

4.4693

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

279.3

383.2

312.8

0.0

0.0

0.0

383.2

279.3

312.8

0.0

0.0

0.0

312.8

312.8

381.5

0.0

0.0

0.0

0.0

0.0

0.0

224.3

0.0

0.0

0.0

0.0

0.0

0.0

224.3

0.0

0.0

0.0

0.0

0.0

0.0

221.5
Elastic constants [Sn]

1

2

3

4

5

6

482.0

169.0

265.9

0.0

0.0

0.0

169.0

482.0

265.9

0.0

0.0

0.0

265.9

265.9

493.2

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

592.5

311.9

311.9

0.0

0.0

0.0

311.9

592.5

311.9

0.0

0.0

0.0

311.9

311.9

592.5

0.0

0.0

0.0

0.0

0.0

0.0

240.1

0.0

0.0

0.0

0.0

0.0

0.0

240.1

0.0

0.0

0.0

0.0

0.0

0.0

240.1
Elastic constants [Sm]

1

2

3

4

5

6

639.9

285.6

248.0

20.5

0.0

0.0

285.6

639.9

248.0

0.0

0.0

0.0

248.0

248.0

728.8

0.3

0.0

0.0

20.5

0.0

0.3

132.7

0.0

0.0

0.0

0.0

0.0

0.0

132.7

20.4

0.0

0.0

0.0

0.0

20.4

177.1
Elastic constants [La]

1

2

3

4

5

6

660.1

287.3

257.8

0.0

0.0

0.0

287.3

660.1

257.8

0.0

0.0

0.0

257.8

257.8

756.6

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

146.7

0.0

0.0

0.0

0.0

0.0

0.0

185.7
Elastic constants [diamond]

1

2

3

4

5

6

247.8

186.3

186.3

0.0

0.0

0.0

186.3

247.8

186.3

0.0

0.0

0.0

186.3

186.3

247.8

0.0

0.0

0.0

0.0

0.0

0.0

34.8

0.0

0.0

0.0

0.0

0.0

0.0

34.8

0.0

0.0

0.0

0.0

0.0

0.0

34.8
Elastic constants [sc]

1

2

3

4

5

6

355.0

250.7

250.7

0.0

0.0

0.0

250.7

355.0

250.7

0.0

0.0

0.0

250.7

250.7

355.0

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

592.5

311.9

311.9

0.0

0.0

0.0

311.9

592.5

311.9

0.0

0.0

0.0

311.9

311.9

592.5

0.0

0.0

0.0

0.0

0.0

0.0

240.1

0.0

0.0

0.0

0.0

0.0

0.0

240.1

0.0

0.0

0.0

0.0

0.0

0.0

240.1
Elastic constants [bcc]

1

2

3

4

5

6

291.4

335.9

335.9

0.0

0.0

0.0

335.9

291.4

335.9

0.0

0.0

0.0

335.9

335.9

291.4

0.0

0.0

0.0

0.0

0.0

0.0

235.3

0.0

0.0

0.0

0.0

0.0

0.0

235.3

0.0

0.0

0.0

0.0

0.0

0.0

235.3
Elastic constants [hcp]

1

2

3

4

5

6

629.7

300.8

273.8

0.0

0.0

0.0

300.8

629.7

273.8

0.0

0.0

0.0

273.8

273.8

802.7

0.0

0.0

0.0

0.0

0.0

0.0

120.3

0.0

0.0

0.0

0.0

0.0

0.0

120.3

0.0

0.0

0.0

0.0

0.0

0.0

165.6