polymlp-00281 (Nb-2024-06-05)

Energy distribution

../../../../_images/distribution2591.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred416.png

Equation of state

../../../../_images/polymlp_eos416.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep416.png

Phonon density of states

../../../../_images/polymlp_phonon_dos416.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31829-[Graphite(3R)]

-6.92731

-6.92661

icsd-76156-[bcc-W]

-6.92731

-6.92575

icsd-246446-[Bi(III)]

-6.92731

-6.92576

icsd-648333-[Pa]

-6.9273

-6.92576

icsd-656457-[Po(hR1)]

-6.9273

-6.92619

icsd-97742-[Sb2Te3]

-6.9273

-6.92593

icsd-2091-[Se3S5]

-6.9273

-6.92646

icsd-157920-[IrV]

-6.9273

-6.92648

icsd-52412-[Sc]

-6.9273

-6.92617

icsd-161381-[K(HP)]

-6.9273

-6.92632

icsd-644520-[N2(epsilon)]

-6.92729

-6.92665

icsd-43216-[Sn(tI2)]

-6.92729

-6.92575

icsd-31692-[Pu(mP16)]

-6.92729

-6.92655

icsd-194468-[I2]

-6.92728

-6.92632

icsd-236858-[O8]

-6.92727

-6.92642

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

-6.92725

-6.92643

icsd-109012-[Li(cI16)]

-6.92709

-6.93392

icsd-105489-[FeB]

-6.92704

-6.93372

icsd-76041-[U(beta)]

-6.84372

-6.84536

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

-6.84371

-6.84531

icsd-280872-[Ta(tP30)]

-6.84361

-6.84526

icsd-108326-[Cr3Si]

-6.82324

-6.82297

icsd-30606-[Se(beta)]

-6.81424

-6.81572

icsd-57192-[Cs(tP8)]

-6.8109

-6.81179

icsd-52501-[Te(mP4)]

-6.80094

-6.80081

icsd-189786-[Si(oS16)]

-6.80093

-6.80082

icsd-168172-[I(Immm)]

-6.78565

-6.78491

icsd-639810-[In]

-6.78565

-6.78491

icsd-248500-[O2(mS4)]

-6.78561

-6.78464

icsd-248474-[Pu(oF8)]

-6.78286

-6.78252

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

-6.76192

-6.76221

icsd-653797-[Pu(mS34)]

-6.7451

-6.74448

icsd-52916-[La]

-6.73724

-6.73625

icsd-653381-[U]

-6.73327

-6.73328

icsd-189460-[MnP]

-6.73322

-6.73253

icsd-31170-[C(P63mc)]

-6.7296

-6.73036

icsd-56897-[SmNiSb]

-6.7271

-6.72747

icsd-187431-[CaHg2]

-6.7271

-6.72747

icsd-165725-[Co(tP28)]

-6.72194

-6.72228

icsd-642937-[Mn(cP20)]

-6.7155

-6.7157

icsd-653045-[Se(gamma)]

-6.66238

-6.66126

icsd-616526-[As]

-6.66238

-6.66128

icsd-108682-[Pr(hP6)]

-6.66211

-6.66768

icsd-104296-[Hg(LT)]

-6.6621

-6.6677

icsd-182587-[Nickeline-NiAs]

-6.64715

-6.64561

icsd-652633-[Sm]

-6.63821

-6.63769

icsd-652876-[hcp-Mg]

-6.63203

-6.63255

icsd-26482-[N2(cP8)]

-6.62687

-6.62701

icsd-27249-[CO]

-6.62685

-6.62709

icsd-245956-[Ge]

-6.62474

-6.6244

icsd-52914-[ccp-Cu]

-6.60717

-6.60716

icsd-193439-[Graphite(2H)]

-6.60647

-6.60586

icsd-26463-[S12]

-6.58709

-6.5887

icsd-609832-[P(black)]

-6.587

-6.58687

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

-6.58696

-6.58691

icsd-24892-[N2]

-6.58696

-6.58691

icsd-188336-[(Ca8)xCa2]

-6.551

-6.55045

icsd-43539-[Ga(Cmcm)]

-6.53707

-6.53741

icsd-37090-[S6]

-6.52242

-6.52462

icsd-43251-[S8(Fddd)]

-6.50098

-6.50048

icsd-173517-[Ge(HP)]

-6.4753

-6.47601

icsd-189436-[B(tP50)]

-6.44442

-6.4441

icsd-165132-[B28]

-6.44328

-6.44663

icsd-28540-[H2]

-6.35972

-6.3587

icsd-236662-[Sn]

-6.32895

-6.32878

icsd-56503-[GaSb]

-6.32895

-6.32883

icsd-653719-[Bi]

-6.32885

-6.3288

icsd-162242-[Ca(III)]

-6.31334

-6.31791

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

-6.31334

-6.31696

icsd-109018-[Cs(HP)]

-6.28711

-6.29378

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

-6.2827

-6.28168

icsd-162256-[Ga]

-6.24548

-6.24588

icsd-43211-[Po(alpha)]

-5.94645

-5.9507

icsd-88815-[Graphite(oS16)]

-5.94645

-5.94859

icsd-109027-[Sr(HP)]

-5.94645

-5.95069

icsd-181082-[C(P1)]

-5.94645

-5.9507

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

-5.94644

-5.9507

icsd-182732-[BN(P1)]

-5.94644

-5.9507

icsd-62747-[B(hR12)]

-5.93805

-5.93846

icsd-245950-[Ge(cF136)]

-5.67521

-5.67508

icsd-185973-[C3N2]

-5.56447

-5.56378

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

-4.38998

-4.38998

icsd-167204-[Ge(hP8)]

-4.38596

-4.39063

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5009

3.3172

3.3172

3.3172

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4731

5.2154

5.2154

2.8483

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5009

3.3172

3.3172

3.3172

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

169.115

2.8747

2.8747

23.6303

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.4321

2.7359

5.5549

9.8326

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

210.8493

5.9519

5.9519

5.9519

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.303

2.7281

2.7281

2.7281

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.5163

4.2268

4.2268

4.2268

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5009

3.3172

3.3172

3.3172

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5009

3.3172

3.3172

3.3172

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

251.3

149.6

149.6

0.0

0.0

0.0

149.6

251.3

149.6

0.0

0.0

0.0

149.6

149.6

251.3

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4
Elastic constants [Sn]

1

2

3

4

5

6

280.6

77.7

114.7

0.0

0.0

0.0

77.7

280.6

114.7

0.0

0.0

0.0

114.7

114.7

255.5

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

209.1

191.8

149.6

0.0

0.0

0.0

191.8

209.1

149.6

0.0

0.0

0.0

149.6

149.6

251.3

0.0

0.0

0.0

0.0

0.0

0.0

6.4

0.0

0.0

0.0

0.0

0.0

0.0

6.4

0.0

0.0

0.0

0.0

0.0

0.0

53.0
Elastic constants [Sm]

1

2

3

4

5

6

168.4

277.0

104.0

7.7

0.0

0.0

277.0

168.4

104.0

0.0

0.0

0.0

104.0

104.0

264.9

0.2

0.0

0.0

7.7

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

7.4

0.0
Elastic constants [La]

1

2

3

4

5

6

287.7

120.2

127.9

0.0

0.0

0.0

120.2

236.4

157.8

0.0

0.0

0.0

127.9

157.8

213.4

0.0

0.0

0.0

0.0

0.0

0.0

35.3

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 [diamond]

1

2

3

4

5

6

20.3

116.1

116.1

0.0

0.0

0.0

116.1

20.3

116.1

0.0

0.0

0.0

116.1

116.1

20.3

0.0

0.0

0.0

0.0

0.0

0.0

17.1

0.0

0.0

0.0

0.0

0.0

0.0

17.1

0.0

0.0

0.0

0.0

0.0

0.0

17.1
Elastic constants [sc]

1

2

3

4

5

6

305.1

57.0

57.0

0.0

0.0

0.0

57.0

305.1

57.0

0.0

0.0

0.0

57.0

57.0

305.1

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

6.8

243.7

243.7

0.0

0.0

0.0

243.7

6.8

243.7

0.0

0.0

0.0

243.7

243.7

6.8

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 [bcc]

1

2

3

4

5

6

251.3

149.6

149.6

0.0

0.0

0.0

149.6

251.3

149.6

0.0

0.0

0.0

149.6

149.6

251.3

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4
Elastic constants [hcp]

1

2

3

4

5

6

251.3

149.6

149.6

0.0

0.0

0.0

149.6

209.1

191.8

0.0

0.0

0.0

149.6

191.8

209.1

0.0

0.0

0.0

0.0

0.0

0.0

53.0

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5