polymlp-00187 (Re-2024-06-05)

Energy distribution

../../../../_images/distribution2678.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred503.png

Equation of state

../../../../_images/polymlp_eos503.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep503.png

Phonon density of states

../../../../_images/polymlp_phonon_dos503.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-7.7991

-7.79826

icsd-189460-[MnP]

-7.7991

-7.79825

icsd-652876-[hcp-Mg]

-7.7991

-7.79825

icsd-236858-[O8]

-7.79909

-7.79825

icsd-31692-[Pu(mP16)]

-7.79909

-7.79846

icsd-52916-[La]

-7.79774

-7.79878

icsd-161381-[K(HP)]

-7.79774

-7.79879

icsd-652633-[Sm]

-7.79106

-7.78647

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

-7.76835

-7.77341

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

-7.75113

-7.75082

icsd-52914-[ccp-Cu]

-7.7364

-7.73488

icsd-194468-[I2]

-7.7364

-7.73501

icsd-168172-[I(Immm)]

-7.7364

-7.7342

icsd-616526-[As]

-7.7364

-7.73564

icsd-639810-[In]

-7.7364

-7.73419

icsd-52501-[Te(mP4)]

-7.7364

-7.73419

icsd-15535-[O2(hR2)]

-7.7364

-7.73567

icsd-189786-[Si(oS16)]

-7.7364

-7.73437

icsd-42679-[Sb(mP4)]

-7.7364

-7.73488

icsd-157920-[IrV]

-7.73639

-7.73431

icsd-248500-[O2(mS4)]

-7.73639

-7.73498

icsd-57192-[Cs(tP8)]

-7.73638

-7.73416

icsd-104296-[Hg(LT)]

-7.73588

-7.75303

icsd-108682-[Pr(hP6)]

-7.73585

-7.75302

icsd-642937-[Mn(cP20)]

-7.7325

-7.73243

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

-7.70755

-7.70602

icsd-280872-[Ta(tP30)]

-7.70754

-7.70596

icsd-76041-[U(beta)]

-7.70747

-7.70596

icsd-30606-[Se(beta)]

-7.66674

-7.67817

icsd-165725-[Co(tP28)]

-7.64915

-7.6511

icsd-187431-[CaHg2]

-7.63278

-7.63278

icsd-56897-[SmNiSb]

-7.63278

-7.63277

icsd-108326-[Cr3Si]

-7.63154

-7.63053

icsd-653797-[Pu(mS34)]

-7.61961

-7.62618

icsd-245956-[Ge]

-7.60379

-7.60092

icsd-109012-[Li(cI16)]

-7.60294

-7.61157

icsd-26482-[N2(cP8)]

-7.55901

-7.55982

icsd-27249-[CO]

-7.55901

-7.55981

icsd-248474-[Pu(oF8)]

-7.5071

-7.50463

icsd-31170-[C(P63mc)]

-7.49256

-7.49259

icsd-2091-[Se3S5]

-7.48898

-7.50335

icsd-52412-[Sc]

-7.48887

-7.48884

icsd-105489-[FeB]

-7.48835

-7.50219

icsd-43216-[Sn(tI2)]

-7.48825

-7.48903

icsd-246446-[Bi(III)]

-7.48823

-7.48905

icsd-648333-[Pa]

-7.48812

-7.48902

icsd-653719-[Bi]

-7.48658

-7.48638

icsd-97742-[Sb2Te3]

-7.48655

-7.48543

icsd-76156-[bcc-W]

-7.48553

-7.48661

icsd-656457-[Po(hR1)]

-7.48553

-7.48551

icsd-165132-[B28]

-7.45735

-7.4585

icsd-43251-[S8(Fddd)]

-7.36043

-7.36167

icsd-37090-[S6]

-7.34377

-7.3328

icsd-43539-[Ga(Cmcm)]

-7.3216

-7.32075

icsd-26463-[S12]

-7.29059

-7.29966

icsd-31829-[Graphite(3R)]

-7.21162

-7.21187

icsd-24892-[N2]

-7.18579

-7.18923

icsd-62747-[B(hR12)]

-7.16904

-7.17298

icsd-189436-[B(tP50)]

-7.15029

-7.15337

icsd-188336-[(Ca8)xCa2]

-7.14835

-7.15055

icsd-609832-[P(black)]

-7.10479

-7.11

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

-7.09282

-7.09357

icsd-182732-[BN(P1)]

-6.97948

-6.97961

icsd-28540-[H2]

-6.97947

-6.9796

icsd-173517-[Ge(HP)]

-6.97466

-6.97945

icsd-182587-[Nickeline-NiAs]

-6.89654

-6.89676

icsd-56503-[GaSb]

-6.80712

-6.80852

icsd-236662-[Sn]

-6.80711

-6.80851

icsd-109018-[Cs(HP)]

-6.78811

-6.80075

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

-6.7766

-6.78006

icsd-162242-[Ca(III)]

-6.77659

-6.78112

icsd-162256-[Ga]

-6.74332

-6.74431

icsd-88815-[Graphite(oS16)]

-6.69508

-6.69568

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

-6.5531

-6.55574

icsd-644520-[N2(epsilon)]

-6.49822

-6.50114

icsd-88820-[Si(HP)]

-6.48595

-6.48633

icsd-43211-[Po(alpha)]

-6.44504

-6.43415

icsd-181082-[C(P1)]

-6.44504

-6.43415

icsd-109027-[Sr(HP)]

-6.44504

-6.43415

icsd-193439-[Graphite(2H)]

-6.42171

-6.42289

icsd-653045-[Se(gamma)]

-6.33103

-6.33269

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

-6.25798

-6.25877

icsd-167204-[Ge(hP8)]

-6.25213

-6.25272

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

-6.25177

-6.25331

icsd-245950-[Ge(cF136)]

-6.19008

-6.18924

icsd-185973-[C3N2]

-6.17624

-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.0232

3.1873

3.1873

2.9553

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.5924

5.0294

5.0294

2.5931

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.5919

3.906

3.906

3.906

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

133.7902

2.7686

2.7686

20.1549

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.3401

2.771

2.771

8.9239

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.0845

5.6261

5.6261

5.6261

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

16.9983

2.5712

2.5712

2.5712

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.5919

3.906

3.906

3.906

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9896

3.1069

3.1069

3.1069

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.7123

2.771

2.771

4.4682

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

331.8

433.2

361.1

0.0

0.0

0.0

433.2

331.8

361.1

0.0

0.0

0.0

361.1

361.1

419.7

0.0

0.0

0.0

0.0

0.0

0.0

203.2

0.0

0.0

0.0

0.0

0.0

0.0

203.2

0.0

0.0

0.0

0.0

0.0

0.0

188.2
Elastic constants [Sn]

1

2

3

4

5

6

401.3

152.5

196.0

0.0

0.0

0.0

152.5

401.3

196.0

0.0

0.0

0.0

196.0

196.0

442.4

0.0

0.0

0.0

0.0

0.0

0.0

43.0

0.0

0.0

0.0

0.0

0.0

0.0

43.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

618.8

268.5

268.5

0.0

0.0

0.0

268.5

618.8

268.5

0.0

0.0

0.0

268.5

268.5

618.8

0.0

0.0

0.0

0.0

0.0

0.0

249.5

0.0

0.0

0.0

0.0

0.0

0.0

249.5

0.0

0.0

0.0

0.0

0.0

0.0

249.5
Elastic constants [Sm]

1

2

3

4

5

6

691.3

265.9

221.7

17.8

0.0

0.0

265.9

691.3

221.7

0.0

0.0

0.0

221.7

221.7

676.9

0.0

0.0

0.0

17.8

0.0

0.0

169.2

0.0

0.0

0.0

0.0

0.0

0.0

169.2

18.1

0.0

0.0

0.0

0.0

18.1

211.2
Elastic constants [La]

1

2

3

4

5

6

673.2

241.7

254.1

0.0

0.0

0.0

241.7

673.2

254.1

0.0

0.0

0.0

254.1

254.1

762.3

0.0

0.0

0.0

0.0

0.0

0.0

180.3

0.0

0.0

0.0

0.0

0.0

0.0

180.3

0.0

0.0

0.0

0.0

0.0

0.0

214.6
Elastic constants [diamond]

1

2

3

4

5

6

242.6

188.5

188.5

0.0

0.0

0.0

188.5

242.6

188.5

0.0

0.0

0.0

188.5

188.5

242.6

0.0

0.0

0.0

0.0

0.0

0.0

32.9

0.0

0.0

0.0

0.0

0.0

0.0

32.9

0.0

0.0

0.0

0.0

0.0

0.0

32.9
Elastic constants [sc]

1

2

3

4

5

6

300.6

257.8

257.8

0.0

0.0

0.0

257.8

300.6

257.8

0.0

0.0

0.0

257.8

257.8

300.6

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

618.8

268.5

268.5

0.0

0.0

0.0

268.5

618.8

268.5

0.0

0.0

0.0

268.5

268.5

618.8

0.0

0.0

0.0

0.0

0.0

0.0

249.5

0.0

0.0

0.0

0.0

0.0

0.0

249.5

0.0

0.0

0.0

0.0

0.0

0.0

249.5
Elastic constants [bcc]

1

2

3

4

5

6

365.8

408.8

408.8

0.0

0.0

0.0

408.8

365.8

408.8

0.0

0.0

0.0

408.8

408.8

365.8

0.0

0.0

0.0

0.0

0.0

0.0

206.4

0.0

0.0

0.0

0.0

0.0

0.0

206.4

0.0

0.0

0.0

0.0

0.0

0.0

206.4
Elastic constants [hcp]

1

2

3

4

5

6

715.5

299.0

246.3

0.0

0.0

0.0

299.0

715.5

246.3

0.0

0.0

0.0

246.3

246.3

732.6

0.0

0.0

0.0

0.0

0.0

0.0

166.3

0.0

0.0

0.0

0.0

0.0

0.0

165.9

0.0

0.0

0.0

0.0

0.0

0.0

206.4