polymlp-00071 (Re-2024-06-05)

Energy distribution

../../../../_images/distribution2675.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred500.png

Equation of state

../../../../_images/polymlp_eos500.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep500.png

Phonon density of states

../../../../_images/polymlp_phonon_dos500.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-7.79857

-7.79826

icsd-652876-[hcp-Mg]

-7.79857

-7.79825

icsd-189460-[MnP]

-7.79857

-7.79825

icsd-31692-[Pu(mP16)]

-7.79856

-7.79846

icsd-236858-[O8]

-7.79856

-7.79825

icsd-52916-[La]

-7.79815

-7.79878

icsd-161381-[K(HP)]

-7.79815

-7.79879

icsd-652633-[Sm]

-7.78994

-7.78647

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

-7.76291

-7.77341

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

-7.75058

-7.75082

icsd-52914-[ccp-Cu]

-7.73599

-7.73488

icsd-194468-[I2]

-7.73599

-7.73501

icsd-168172-[I(Immm)]

-7.73599

-7.7342

icsd-639810-[In]

-7.73599

-7.73419

icsd-616526-[As]

-7.73599

-7.73564

icsd-52501-[Te(mP4)]

-7.73598

-7.73419

icsd-189786-[Si(oS16)]

-7.73598

-7.73437

icsd-42679-[Sb(mP4)]

-7.73598

-7.73488

icsd-15535-[O2(hR2)]

-7.73598

-7.73567

icsd-157920-[IrV]

-7.73597

-7.73431

icsd-248500-[O2(mS4)]

-7.73597

-7.73498

icsd-57192-[Cs(tP8)]

-7.73596

-7.73416

icsd-104296-[Hg(LT)]

-7.73546

-7.75303

icsd-108682-[Pr(hP6)]

-7.73544

-7.75302

icsd-642937-[Mn(cP20)]

-7.72886

-7.73243

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

-7.70655

-7.70602

icsd-280872-[Ta(tP30)]

-7.70652

-7.70596

icsd-76041-[U(beta)]

-7.70646

-7.70596

icsd-30606-[Se(beta)]

-7.66224

-7.67817

icsd-165725-[Co(tP28)]

-7.64748

-7.6511

icsd-187431-[CaHg2]

-7.63241

-7.63278

icsd-56897-[SmNiSb]

-7.63241

-7.63277

icsd-108326-[Cr3Si]

-7.63145

-7.63053

icsd-653797-[Pu(mS34)]

-7.61525

-7.62618

icsd-109012-[Li(cI16)]

-7.60909

-7.61157

icsd-245956-[Ge]

-7.60452

-7.60092

icsd-26482-[N2(cP8)]

-7.55861

-7.55982

icsd-27249-[CO]

-7.55861

-7.55981

icsd-248474-[Pu(oF8)]

-7.50769

-7.50463

icsd-31170-[C(P63mc)]

-7.49126

-7.49259

icsd-52412-[Sc]

-7.48875

-7.48884

icsd-105489-[FeB]

-7.48816

-7.50219

icsd-43216-[Sn(tI2)]

-7.48791

-7.48903

icsd-246446-[Bi(III)]

-7.48788

-7.48905

icsd-648333-[Pa]

-7.48775

-7.48902

icsd-653719-[Bi]

-7.48645

-7.48638

icsd-97742-[Sb2Te3]

-7.48641

-7.48543

icsd-76156-[bcc-W]

-7.48533

-7.48661

icsd-656457-[Po(hR1)]

-7.48532

-7.48551

icsd-2091-[Se3S5]

-7.48243

-7.50335

icsd-165132-[B28]

-7.45633

-7.4585

icsd-43251-[S8(Fddd)]

-7.35977

-7.36167

icsd-37090-[S6]

-7.35436

-7.3328

icsd-43539-[Ga(Cmcm)]

-7.31788

-7.32075

icsd-26463-[S12]

-7.28352

-7.29966

icsd-31829-[Graphite(3R)]

-7.21071

-7.21187

icsd-24892-[N2]

-7.18705

-7.18923

icsd-62747-[B(hR12)]

-7.16785

-7.17298

icsd-189436-[B(tP50)]

-7.15034

-7.15337

icsd-188336-[(Ca8)xCa2]

-7.14786

-7.15055

icsd-609832-[P(black)]

-7.10392

-7.11

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

-7.09242

-7.09357

icsd-182732-[BN(P1)]

-6.97981

-6.97961

icsd-28540-[H2]

-6.97981

-6.9796

icsd-173517-[Ge(HP)]

-6.96895

-6.97945

icsd-182587-[Nickeline-NiAs]

-6.89662

-6.89676

icsd-56503-[GaSb]

-6.80623

-6.80852

icsd-236662-[Sn]

-6.80622

-6.80851

icsd-109018-[Cs(HP)]

-6.78989

-6.80075

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

-6.77665

-6.78006

icsd-162242-[Ca(III)]

-6.77664

-6.78112

icsd-162256-[Ga]

-6.7429

-6.74431

icsd-88815-[Graphite(oS16)]

-6.69419

-6.69568

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

-6.55313

-6.55574

icsd-644520-[N2(epsilon)]

-6.50008

-6.50114

icsd-88820-[Si(HP)]

-6.48607

-6.48633

icsd-43211-[Po(alpha)]

-6.44446

-6.43415

icsd-181082-[C(P1)]

-6.44446

-6.43415

icsd-109027-[Sr(HP)]

-6.44446

-6.43415

icsd-193439-[Graphite(2H)]

-6.42121

-6.42289

icsd-653045-[Se(gamma)]

-6.33927

-6.33269

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

-6.25822

-6.25877

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

-6.25182

-6.25331

icsd-167204-[Ge(hP8)]

-6.25181

-6.25272

icsd-245950-[Ge(cF136)]

-6.19053

-6.18924

icsd-185973-[C3N2]

-6.17314

-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9835

3.1851

3.1851

2.9555

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.5953

5.026

5.026

2.5967

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.5962

3.9061

3.9061

3.9061

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

133.5981

2.7705

2.7705

20.0981

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.3636

2.7711

2.7711

8.9265

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.0433

5.6257

5.6257

5.6257

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

16.9992

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

59.5962

3.9061

3.9061

3.9061

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9798

3.1065

3.1065

3.1065

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.7321

2.7715

2.7715

4.4695

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

277.5

385.2

309.8

0.0

0.0

0.0

385.2

277.5

309.8

0.0

0.0

0.0

309.8

309.8

376.6

0.0

0.0

0.0

0.0

0.0

0.0

220.5

0.0

0.0

0.0

0.0

0.0

0.0

220.5

0.0

0.0

0.0

0.0

0.0

0.0

211.4
Elastic constants [Sn]

1

2

3

4

5

6

444.2

167.0

254.2

0.0

0.0

0.0

167.0

444.2

254.2

0.0

0.0

0.0

254.2

254.2

477.3

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

582.4

306.3

306.3

0.0

0.0

0.0

306.3

582.4

306.3

0.0

0.0

0.0

306.3

306.3

582.4

0.0

0.0

0.0

0.0

0.0

0.0

237.5

0.0

0.0

0.0

0.0

0.0

0.0

237.5

0.0

0.0

0.0

0.0

0.0

0.0

237.5
Elastic constants [Sm]

1

2

3

4

5

6

650.9

269.2

231.2

19.3

0.0

0.0

269.2

650.9

231.2

0.0

0.0

0.0

231.2

231.2

706.2

0.2

0.0

0.0

19.3

0.0

0.2

148.3

0.0

0.0

0.0

0.0

0.0

0.0

148.1

19.1

0.0

0.0

0.0

0.0

19.1

191.5
Elastic constants [La]

1

2

3

4

5

6

666.1

270.8

240.9

0.0

0.0

0.0

270.8

666.1

240.9

0.0

0.0

0.0

240.9

240.9

745.8

0.0

0.0

0.0

0.0

0.0

0.0

159.8

0.0

0.0

0.0

0.0

0.0

0.0

159.7

0.0

0.0

0.0

0.0

0.0

0.0

197.9
Elastic constants [diamond]

1

2

3

4

5

6

248.1

186.0

186.0

0.0

0.0

0.0

186.0

248.1

186.0

0.0

0.0

0.0

186.0

186.0

248.1

0.0

0.0

0.0

0.0

0.0

0.0

39.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2
Elastic constants [sc]

1

2

3

4

5

6

330.2

248.1

248.1

0.0

0.0

0.0

248.1

330.2

248.1

0.0

0.0

0.0

248.1

248.1

330.2

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 [fcc]

1

2

3

4

5

6

582.4

306.3

306.3

0.0

0.0

0.0

306.3

582.4

306.3

0.0

0.0

0.0

306.3

306.3

582.4

0.0

0.0

0.0

0.0

0.0

0.0

237.5

0.0

0.0

0.0

0.0

0.0

0.0

237.5

0.0

0.0

0.0

0.0

0.0

0.0

237.5
Elastic constants [bcc]

1

2

3

4

5

6

296.5

342.2

342.2

0.0

0.0

0.0

342.2

296.5

342.2

0.0

0.0

0.0

342.2

342.2

296.5

0.0

0.0

0.0

0.0

0.0

0.0

224.6

0.0

0.0

0.0

0.0

0.0

0.0

224.6

0.0

0.0

0.0

0.0

0.0

0.0

224.6
Elastic constants [hcp]

1

2

3

4

5

6

659.2

288.6

263.5

0.0

0.0

0.0

288.6

659.2

263.5

0.0

0.0

0.0

263.5

263.5

754.7

0.0

0.0

0.0

0.0

0.0

0.0

139.7

0.0

0.0

0.0

0.0

0.0

0.0

139.7

0.0

0.0

0.0

0.0

0.0

0.0

186.9