polymlp-00183 (Au-2024-06-05)

Energy distribution

../../../../_images/distribution2254.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred79.png

Equation of state

../../../../_images/polymlp_eos79.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep79.png

Phonon density of states

../../../../_images/polymlp_phonon_dos79.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04194

-3.04127

icsd-57192-[Cs(tP8)]

-3.04189

-3.04089

icsd-248500-[O2(mS4)]

-3.04171

-3.04126

icsd-52501-[Te(mP4)]

-3.04167

-3.04071

icsd-104296-[Hg(LT)]

-3.04167

-3.03514

icsd-168172-[I(Immm)]

-3.04164

-3.04156

icsd-639810-[In]

-3.0416

-3.04157

icsd-108682-[Pr(hP6)]

-3.04155

-3.03503

icsd-161381-[K(HP)]

-3.0383

-3.03867

icsd-52916-[La]

-3.03826

-3.03862

icsd-652633-[Sm]

-3.03765

-3.03621

icsd-652876-[hcp-Mg]

-3.03584

-3.03644

icsd-653381-[U]

-3.03577

-3.03632

icsd-31692-[Pu(mP16)]

-3.03577

-3.03463

icsd-157920-[IrV]

-3.02917

-3.02974

icsd-43216-[Sn(tI2)]

-3.02861

-3.02884

icsd-648333-[Pa]

-3.0286

-3.02885

icsd-246446-[Bi(III)]

-3.02856

-3.02889

icsd-52412-[Sc]

-3.02842

-3.02989

icsd-194468-[I2]

-3.02842

-3.02749

icsd-76156-[bcc-W]

-3.02165

-3.0214

icsd-656457-[Po(hR1)]

-3.02155

-3.02059

icsd-109012-[Li(cI16)]

-3.02149

-3.01528

icsd-644520-[N2(epsilon)]

-3.02142

-3.02154

icsd-189786-[Si(oS16)]

-3.01616

-3.01358

icsd-30606-[Se(beta)]

-3.01579

-3.01417

icsd-248474-[Pu(oF8)]

-3.01343

-3.01356

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

-3.01225

-3.01194

icsd-31829-[Graphite(3R)]

-2.99264

-2.99208

icsd-24892-[N2]

-2.99255

-2.99182

icsd-245956-[Ge]

-2.98921

-2.99079

icsd-609832-[P(black)]

-2.98891

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98889

-2.98877

icsd-189460-[MnP]

-2.98358

-2.9842

icsd-173517-[Ge(HP)]

-2.98121

-2.9844

icsd-642937-[Mn(cP20)]

-2.98083

-2.97829

icsd-76041-[U(beta)]

-2.98041

-2.97664

icsd-56897-[SmNiSb]

-2.98025

-2.97997

icsd-187431-[CaHg2]

-2.98024

-2.97999

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

-2.97319

-2.97234

icsd-162242-[Ca(III)]

-2.96797

-2.96846

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

-2.96797

-2.96787

icsd-26482-[N2(cP8)]

-2.96416

-2.96466

icsd-27249-[CO]

-2.96415

-2.96465

icsd-280872-[Ta(tP30)]

-2.96208

-2.96113

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

-2.9619

-2.96099

icsd-2091-[Se3S5]

-2.95589

-2.95844

icsd-653797-[Pu(mS34)]

-2.94617

-2.94625

icsd-165725-[Co(tP28)]

-2.93929

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93104

-2.92869

icsd-62747-[B(hR12)]

-2.92721

-2.92624

icsd-109018-[Cs(HP)]

-2.92474

-2.92438

icsd-165132-[B28]

-2.92137

-2.92052

icsd-108326-[Cr3Si]

-2.91975

-2.91305

icsd-42679-[Sb(mP4)]

-2.91163

-2.90889

icsd-26463-[S12]

-2.90665

-2.90603

icsd-162256-[Ga]

-2.90141

-2.90095

icsd-189436-[B(tP50)]

-2.89572

-2.89524

icsd-56503-[GaSb]

-2.89131

-2.88969

icsd-236662-[Sn]

-2.89126

-2.88965

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

-2.86226

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85027

-2.8497

icsd-31170-[C(P63mc)]

-2.85026

-2.84958

icsd-15535-[O2(hR2)]

-2.8439

-2.84231

icsd-616526-[As]

-2.84386

-2.84232

icsd-97742-[Sb2Te3]

-2.84385

-2.8437

icsd-653045-[Se(gamma)]

-2.84383

-2.84379

icsd-182732-[BN(P1)]

-2.84382

-2.84291

icsd-43211-[Po(alpha)]

-2.84382

-2.84294

icsd-109027-[Sr(HP)]

-2.84382

-2.84291

icsd-181082-[C(P1)]

-2.84382

-2.84294

icsd-37090-[S6]

-2.82293

-2.82532

icsd-88815-[Graphite(oS16)]

-2.7722

-2.76988

icsd-185973-[C3N2]

-2.73067

-2.73016

icsd-28540-[H2]

-2.61096

-2.61038

icsd-193439-[Graphite(2H)]

-2.49623

-2.49604

icsd-88820-[Si(HP)]

-2.39987

-2.39803

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

-2.33978

-2.33911

icsd-167204-[Ge(hP8)]

-2.33894

-2.33468

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

-2.33486

-2.334

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

-2.33089

-2.33084

icsd-245950-[Ge(cF136)]

-2.32051

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.02

3.5018

3.5018

2.9374

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3325

5.3431

5.3431

2.7438

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8575

2.9164

2.9164

21.8385

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4883

2.9199

2.9199

9.6821

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.5455

6.1406

6.1406

6.1406

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.6094

2.7417

2.7417

2.7417

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4321

4.1492

4.1492

4.1492

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8253

3.2966

3.2966

3.2966

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7767

2.9105

2.9105

4.8768

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

136.8

143.8

143.1

0.0

0.0

0.0

143.8

136.8

143.1

0.0

0.0

0.0

143.1

143.1

194.0

0.0

0.0

0.0

0.0

0.0

0.0

33.4

0.0

0.0

0.0

0.0

0.0

0.0

33.4

0.0

0.0

0.0

0.0

0.0

0.0

53.8
Elastic constants [Sn]

1

2

3

4

5

6

245.5

70.9

60.6

0.0

0.0

0.0

70.9

245.5

60.6

0.0

0.0

0.0

60.6

60.6

284.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

192.1

139.7

123.1

1.4

0.0

0.0

139.7

192.1

123.1

0.0

0.0

0.0

123.1

123.1

193.9

0.0

0.0

0.0

1.4

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.8

1.4

0.0

0.0

0.0

0.0

1.4

26.2
Elastic constants [La]

1

2

3

4

5

6

187.9

138.3

122.6

0.0

0.0

0.0

138.3

187.9

122.6

0.0

0.0

0.0

122.6

122.6

192.7

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

24.9
Elastic constants [diamond]

1

2

3

4

5

6

43.9

56.8

56.8

0.0

0.0

0.0

56.8

43.9

56.8

0.0

0.0

0.0

56.8

56.8

43.9

0.0

0.0

0.0

0.0

0.0

0.0

39.7

0.0

0.0

0.0

0.0

0.0

0.0

39.7

0.0

0.0

0.0

0.0

0.0

0.0

39.7
Elastic constants [sc]

1

2

3

4

5

6

268.4

30.6

30.6

0.0

0.0

0.0

30.6

268.4

30.6

0.0

0.0

0.0

30.6

30.6

268.4

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

168.1

146.3

146.3

0.0

0.0

0.0

146.3

168.1

146.3

0.0

0.0

0.0

146.3

146.3

168.1

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

26.4
Elastic constants [bcc]

1

2

3

4

5

6

139.8

149.7

149.7

0.0

0.0

0.0

149.7

139.8

149.7

0.0

0.0

0.0

149.7

149.7

139.8

0.0

0.0

0.0

0.0

0.0

0.0

55.8

0.0

0.0

0.0

0.0

0.0

0.0

55.8

0.0

0.0

0.0

0.0

0.0

0.0

55.8
Elastic constants [hcp]

1

2

3

4

5

6

196.3

139.2

121.0

0.0

0.0

0.0

139.2

196.3

121.0

0.0

0.0

0.0

121.0

121.0

192.2

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

28.6