polymlp-00100 (Re-2024-06-05)

Energy distribution

../../../../_images/distribution2676.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred501.png

Equation of state

../../../../_images/polymlp_eos501.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep501.png

Phonon density of states

../../../../_images/polymlp_phonon_dos501.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-7.7986

-7.79826

icsd-652876-[hcp-Mg]

-7.7986

-7.79825

icsd-189460-[MnP]

-7.7986

-7.79825

icsd-31692-[Pu(mP16)]

-7.79859

-7.79846

icsd-236858-[O8]

-7.79859

-7.79825

icsd-161381-[K(HP)]

-7.79774

-7.79879

icsd-52916-[La]

-7.79774

-7.79878

icsd-652633-[Sm]

-7.78905

-7.78647

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

-7.76543

-7.77341

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

-7.75101

-7.75082

icsd-52914-[ccp-Cu]

-7.73592

-7.73488

icsd-168172-[I(Immm)]

-7.73592

-7.7342

icsd-194468-[I2]

-7.73592

-7.73501

icsd-639810-[In]

-7.73592

-7.73419

icsd-616526-[As]

-7.73592

-7.73564

icsd-52501-[Te(mP4)]

-7.73591

-7.73419

icsd-189786-[Si(oS16)]

-7.73591

-7.73437

icsd-42679-[Sb(mP4)]

-7.73591

-7.73488

icsd-15535-[O2(hR2)]

-7.73591

-7.73567

icsd-157920-[IrV]

-7.7359

-7.73431

icsd-248500-[O2(mS4)]

-7.7359

-7.73498

icsd-57192-[Cs(tP8)]

-7.73589

-7.73416

icsd-104296-[Hg(LT)]

-7.73544

-7.75303

icsd-108682-[Pr(hP6)]

-7.73542

-7.75302

icsd-642937-[Mn(cP20)]

-7.73447

-7.73243

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

-7.70661

-7.70602

icsd-280872-[Ta(tP30)]

-7.70659

-7.70596

icsd-76041-[U(beta)]

-7.7065

-7.70596

icsd-30606-[Se(beta)]

-7.6664

-7.67817

icsd-165725-[Co(tP28)]

-7.64827

-7.6511

icsd-187431-[CaHg2]

-7.63268

-7.63278

icsd-56897-[SmNiSb]

-7.63267

-7.63277

icsd-108326-[Cr3Si]

-7.63187

-7.63053

icsd-653797-[Pu(mS34)]

-7.61784

-7.62618

icsd-109012-[Li(cI16)]

-7.60655

-7.61157

icsd-245956-[Ge]

-7.60424

-7.60092

icsd-26482-[N2(cP8)]

-7.55834

-7.55982

icsd-27249-[CO]

-7.55833

-7.55981

icsd-248474-[Pu(oF8)]

-7.50708

-7.50463

icsd-31170-[C(P63mc)]

-7.49193

-7.49259

icsd-52412-[Sc]

-7.48912

-7.48884

icsd-105489-[FeB]

-7.4885

-7.50219

icsd-2091-[Se3S5]

-7.48836

-7.50335

icsd-43216-[Sn(tI2)]

-7.48827

-7.48903

icsd-246446-[Bi(III)]

-7.48825

-7.48905

icsd-648333-[Pa]

-7.48814

-7.48902

icsd-653719-[Bi]

-7.48727

-7.48638

icsd-97742-[Sb2Te3]

-7.48725

-7.48543

icsd-656457-[Po(hR1)]

-7.48624

-7.48551

icsd-76156-[bcc-W]

-7.48624

-7.48661

icsd-165132-[B28]

-7.45608

-7.4585

icsd-43251-[S8(Fddd)]

-7.36023

-7.36167

icsd-37090-[S6]

-7.35123

-7.3328

icsd-43539-[Ga(Cmcm)]

-7.31821

-7.32075

icsd-26463-[S12]

-7.28524

-7.29966

icsd-31829-[Graphite(3R)]

-7.2127

-7.21187

icsd-24892-[N2]

-7.18622

-7.18923

icsd-62747-[B(hR12)]

-7.16909

-7.17298

icsd-189436-[B(tP50)]

-7.15108

-7.15337

icsd-188336-[(Ca8)xCa2]

-7.14853

-7.15055

icsd-609832-[P(black)]

-7.10596

-7.11

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

-7.09244

-7.09357

icsd-182732-[BN(P1)]

-6.97884

-6.97961

icsd-28540-[H2]

-6.97883

-6.9796

icsd-173517-[Ge(HP)]

-6.96842

-6.97945

icsd-182587-[Nickeline-NiAs]

-6.89649

-6.89676

icsd-56503-[GaSb]

-6.80646

-6.80852

icsd-236662-[Sn]

-6.80646

-6.80851

icsd-109018-[Cs(HP)]

-6.79071

-6.80075

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

-6.77679

-6.78006

icsd-162242-[Ca(III)]

-6.77678

-6.78112

icsd-162256-[Ga]

-6.74303

-6.74431

icsd-88815-[Graphite(oS16)]

-6.6941

-6.69568

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

-6.55348

-6.55574

icsd-644520-[N2(epsilon)]

-6.50027

-6.50114

icsd-88820-[Si(HP)]

-6.4866

-6.48633

icsd-43211-[Po(alpha)]

-6.44481

-6.43415

icsd-109027-[Sr(HP)]

-6.44481

-6.43415

icsd-181082-[C(P1)]

-6.44481

-6.43415

icsd-193439-[Graphite(2H)]

-6.4214

-6.42289

icsd-653045-[Se(gamma)]

-6.33797

-6.33269

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

-6.25801

-6.25877

icsd-167204-[Ge(hP8)]

-6.25238

-6.25272

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

-6.25189

-6.25331

icsd-245950-[Ge(cF136)]

-6.18996

-6.18924

icsd-185973-[C3N2]

-6.17547

-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9917

3.1858

3.1858

2.955

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.6071

5.031

5.031

2.5921

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.6137

3.9064

3.9064

3.9064

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

133.726

2.7705

2.7705

20.1171

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.3588

2.7721

2.7721

8.9191

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.1147

5.6264

5.6264

5.6264

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.0066

2.5716

2.5716

2.5716

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.6137

3.9064

3.9064

3.9064

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9944

3.107

3.107

3.107

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.7196

2.7707

2.7707

4.4702

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

303.9

406.7

339.1

0.0

0.0

0.0

406.7

303.9

339.1

0.0

0.0

0.0

339.1

339.1

392.9

0.0

0.0

0.0

0.0

0.0

0.0

223.0

0.0

0.0

0.0

0.0

0.0

0.0

223.0

0.0

0.0

0.0

0.0

0.0

0.0

223.0
Elastic constants [Sn]

1

2

3

4

5

6

409.9

159.8

260.1

0.0

0.0

0.0

159.8

409.9

260.1

0.0

0.0

0.0

260.1

260.1

467.6

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

582.3

306.6

306.6

0.0

0.0

0.0

306.6

582.3

306.6

0.0

0.0

0.0

306.6

306.6

582.3

0.0

0.0

0.0

0.0

0.0

0.0

230.5

0.0

0.0

0.0

0.0

0.0

0.0

230.5

0.0

0.0

0.0

0.0

0.0

0.0

230.5
Elastic constants [Sm]

1

2

3

4

5

6

649.4

270.2

235.3

17.0

0.0

0.0

270.2

649.4

235.3

0.0

0.0

0.0

235.3

235.3

743.3

0.3

0.0

0.0

17.0

0.0

0.3

147.9

0.0

0.0

0.0

0.0

0.0

0.0

148.0

16.9

0.0

0.0

0.0

0.0

16.9

190.1
Elastic constants [La]

1

2

3

4

5

6

667.2

277.4

253.9

0.0

0.0

0.0

277.4

667.2

253.9

0.0

0.0

0.0

253.9

253.9

758.7

0.0

0.0

0.0

0.0

0.0

0.0

157.6

0.0

0.0

0.0

0.0

0.0

0.0

157.9

0.0

0.0

0.0

0.0

0.0

0.0

194.9
Elastic constants [diamond]

1

2

3

4

5

6

250.9

193.8

193.8

0.0

0.0

0.0

193.8

250.9

193.8

0.0

0.0

0.0

193.8

193.8

250.9

0.0

0.0

0.0

0.0

0.0

0.0

26.3

0.0

0.0

0.0

0.0

0.0

0.0

26.3

0.0

0.0

0.0

0.0

0.0

0.0

26.3
Elastic constants [sc]

1

2

3

4

5

6

331.4

284.6

284.6

0.0

0.0

0.0

284.6

331.4

284.6

0.0

0.0

0.0

284.6

284.6

331.4

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

582.3

306.6

306.6

0.0

0.0

0.0

306.6

582.3

306.6

0.0

0.0

0.0

306.6

306.6

582.3

0.0

0.0

0.0

0.0

0.0

0.0

230.5

0.0

0.0

0.0

0.0

0.0

0.0

230.5

0.0

0.0

0.0

0.0

0.0

0.0

230.5
Elastic constants [bcc]

1

2

3

4

5

6

324.4

366.4

366.4

0.0

0.0

0.0

366.4

324.4

366.4

0.0

0.0

0.0

366.4

366.4

324.4

0.0

0.0

0.0

0.0

0.0

0.0

226.5

0.0

0.0

0.0

0.0

0.0

0.0

226.5

0.0

0.0

0.0

0.0

0.0

0.0

226.5
Elastic constants [hcp]

1

2

3

4

5

6

654.4

274.9

234.7

0.0

0.0

0.0

274.9

654.4

234.7

0.0

0.0

0.0

234.7

234.7

733.8

0.0

0.0

0.0

0.0

0.0

0.0

142.1

0.0

0.0

0.0

0.0

0.0

0.0

142.2

0.0

0.0

0.0

0.0

0.0

0.0

191.3